methyl({[3-(2-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-2-yl}ethoxy)phenyl]methyl})(quinolin-8-ylmethyl)amine

• ChemBase ID: 356488
• Molecular Formular: C36H39N5O2
• Molecular Mass: 573.72716
• Monoisotopic Mass: 573.31037551
• SMILES: C(=O)(N1C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C36H39N5O2/c1-39(27-32-13-6-11-30-14-7-18-37-35(30)32)25-29-10-5-16-34(24-29)43-22-17-33-15-2-3-21-41(33)36(42)31-12-4-9-28(23-31)26-40-20-8-19-38-40/h4-14,16,18-20,23-24,33H,2-3,15,17,21-22,25-27H2,1H3
• InChIKey: BCGRGBILKLJBFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(2-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-2-yl}ethoxy)phenyl]methyl})(quinolin-8-ylmethyl)amine
• IUPAC Traditional name: methyl({[3-(2-{1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-2-yl}ethoxy)phenyl]methyl})(quinolin-8-ylmethyl)amine
• Synonyms: N-methyl-1-[3-(2-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-2-piperidinyl}ethoxy)phenyl]-N-(8-quinolinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8695703
• LogD (pH = 7.4): 4.588884
• Log P: 5.8612385
• Molar Refractivity: 182.7522 cm^3
• Polarizability: 67.06131 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.98
• LOG S: -7.03
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 11