N-(1-{1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 449921
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: C(=O)(N(C(C1CCN(C(=O)Cc2c(OC)cccc2)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C29H33N3O3/c1-31(29(34)25-13-8-9-17-30-25)26(20-22-10-4-3-5-11-22)23-15-18-32(19-16-23)28(33)21-24-12-6-7-14-27(24)35-2/h3-14,17,23,26H,15-16,18-21H2,1-2H3
• InChIKey: WMBYJHUBEKOVNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9032717
• LogD (pH = 7.4): 3.9032872
• Log P: 3.9032874
• 摩尔折射率: 137.1641 cm^3
• 极化性: 52.869976 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.31
• LOG S: -5.04
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7