2-methyl-1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 393706
• Molecular Formular: C29H37N3O2
• Molecular Mass: 459.62298
• Monoisotopic Mass: 459.28857744
• SMILES: N1(C(=O)C(C)C)C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)C(C)C
• InChI: InChI=1S/C29H37N3O2/c1-22(2)29(33)32-17-5-4-13-26(32)15-18-34-27-14-6-9-23(19-27)20-31(3)21-25-11-7-10-24-12-8-16-30-28(24)25/h6-12,14,16,19,22,26H,4-5,13,15,17-18,20-21H2,1-3H3
• InChIKey: ZUBSBKDPKBVEOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 2-methyl-1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}propan-1-one
• Synonyms: 1-{3-[2-(1-isobutyryl-2-piperidinyl)ethoxy]phenyl}-N-methyl-N-(8-quinolinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1067073
• LogD (pH = 7.4): 3.8258998
• Log P: 5.0982533
• Molar Refractivity: 137.7671 cm^3
• Polarizability: 55.06039 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.43
• LOG S: -5.11
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8