N-ethyl-N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 833110
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: C(=O)(N(CC)C)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C23H37N3O/c1-3-24(2)23(27)21-11-18-26(19-12-21)22-13-16-25(17-14-22)15-7-10-20-8-5-4-6-9-20/h4-6,8-9,21-22H,3,7,10-19H2,1-2H3
• InChIKey: BTHDSCHPXMNPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-ethyl-N-methyl-1'-(3-phenylpropyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7206533
• LogD (pH = 7.4): -0.16964811
• Log P: 2.7450068
• 摩尔折射率: 114.1539 cm^3
• 极化性: 44.390865 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.47
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6