N-(1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide

• ChemBase ID: 464272
• Molecular Formular: C29H34FN3O3
• Molecular Mass: 491.5969632
• Monoisotopic Mass: 491.25842018
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2cc(c(cc2)F)OC)CC1)C)c1ncccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccccn1)C)C1CCN(CC1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C29H34FN3O3/c1-32(29(34)26-9-4-5-14-31-26)27(18-21-7-6-8-24(17-21)35-2)23-12-15-33(16-13-23)20-22-10-11-25(30)28(19-22)36-3/h4-11,14,17,19,23,27H,12-13,15-16,18,20H2,1-3H3
• InChIKey: USFABNCRCODJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide
• IUPAC Traditional name: N-(1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide
• Synonyms: N-[1-[1-(4-fluoro-3-methoxybenzyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methyl-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1720219
• LogD (pH = 7.4): 3.923668
• Log P: 4.551557
• Molar Refractivity: 139.4632 cm^3
• Polarizability: 53.510803 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.76
• LOG S: -4.41
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 7