methyl({[3-({1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}methoxy)phenyl]methyl})(quinolin-6-ylmethyl)amine

• ChemBase ID: 474497
• Molecular Formular: C34H35N5O2
• Molecular Mass: 545.674
• Monoisotopic Mass: 545.27907539
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)CC(COc2cc(CN(Cc3cc4c(nccc4)cc3)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C34H35N5O2/c1-37(23-27-10-15-33-30(20-27)8-3-16-35-33)22-26-6-2-9-32(21-26)41-25-28-7-4-18-38(24-28)34(40)29-11-13-31(14-12-29)39-19-5-17-36-39/h2-3,5-6,8-17,19-21,28H,4,7,18,22-25H2,1H3
• InChIKey: QMOJNCKOGMUTAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-({1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}methoxy)phenyl]methyl})(quinolin-6-ylmethyl)amine
• IUPAC Traditional name: methyl({[3-({1-[4-(pyrazol-1-yl)benzoyl]piperidin-3-yl}methoxy)phenyl]methyl})(quinolin-6-ylmethyl)amine
• Synonyms: N-methyl-1-[3-({1-[4-(1H-pyrazol-1-yl)benzoyl]-3-piperidinyl}methoxy)phenyl]-N-(6-quinolinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4144797
• LogD (pH = 7.4): 4.170532
• Log P: 5.33495
• Molar Refractivity: 163.0715 cm^3
• Polarizability: 64.15042 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.78
• LOG S: -6.5
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 9