3-methyl-2-{3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}pyridine

• ChemBase编号: 472495
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C(=O)c2ncccc2C)CC(C2CCN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: Cc1cccnc1C(=O)N1CCC(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-19-6-5-13-25-23(19)24(28)27-17-12-22(18-27)21-10-15-26(16-11-21)14-9-20-7-3-2-4-8-20/h2-8,13,21-22H,9-12,14-18H2,1H3
• InChIKey: ZGGSJPBGGDGIPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-{3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}pyridine
• IUPAC传统名: 3-methyl-2-{3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}pyridine
• 别名: 3-methyl-2-({3-[1-(2-phenylethyl)-4-piperidinyl]-1-pyrrolidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3224204
• LogD (pH = 7.4): 1.5956608
• Log P: 3.7114336
• 摩尔折射率: 114.4968 cm^3
• 极化性: 43.89429 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.98
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5