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

• ChemBase编号: 738226
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: C(=O)(N1CCC(C(N(C(=O)c2ncccc2)C)Cc2ccccc2)CC1)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H33N3O3/c1-31(28(33)25-15-9-10-18-30-25)26(21-22-11-5-3-6-12-22)23-16-19-32(20-17-23)29(34)27(35-2)24-13-7-4-8-14-24/h3-15,18,23,26-27H,16-17,19-21H2,1-2H3
• InChIKey: WBLGAWZAQBHPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-{1-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• 别名: N-(1-{1-[methoxy(phenyl)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): 3.988911
• LogD (pH = 7.4): 3.9889264
• Log P: 3.9889266
• 摩尔折射率: 136.7903 cm^3
• 极化性: 52.882477 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: 4.17
• LOG S: -4.3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7