N-(1-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 520350
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2c(O)cccc2OC)CC1)C)c1ncccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccccn1)C)C1CCN(CC1)Cc1c(O)cccc1OC
• InChI: InChI=1S/C29H35N3O4/c1-31(29(34)25-10-4-5-15-30-25)26(19-21-8-6-9-23(18-21)35-2)22-13-16-32(17-14-22)20-24-27(33)11-7-12-28(24)36-3/h4-12,15,18,22,26,33H,13-14,16-17,19-20H2,1-3H3
• InChIKey: LCAZRLGDMUJQHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-(1-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide
• 别名: N-[1-[1-(2-hydroxy-6-methoxybenzyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.200387
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0132005
• LogD (pH = 7.4): 2.6393025
• Log P: 3.302532
• 摩尔折射率: 141.2277 cm^3
• 极化性: 54.464283 Å^3
• 极化表面积: 75.13 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: 6
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.03
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7