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

• ChemBase编号: 464272
• 分子式: C29H34FN3O3
• 平均质量: 491.5969632
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-(1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide
• 别名: N-[1-[1-(4-fluoro-3-methoxybenzyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1720219
• LogD (pH = 7.4): 3.923668
• Log P: 4.551557
• 摩尔折射率: 139.4632 cm^3
• 极化性: 53.510803 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.41
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7