N-(2-methoxyethyl)-N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 779316
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: C(=O)(N(CCOC)C)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: COCCN(C(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C24H39N3O2/c1-25(19-20-29-2)24(28)22-10-17-27(18-11-22)23-12-15-26(16-13-23)14-6-9-21-7-4-3-5-8-21/h3-5,7-8,22-23H,6,9-20H2,1-2H3
• InChIKey: VOBYPGMFMJGWHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-(2-methoxyethyl)-N-methyl-1'-(3-phenylpropyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1244369
• LogD (pH = 7.4): -0.57343155
• Log P: 2.3412232
• 摩尔折射率: 120.4488 cm^3
• 极化性: 46.90746 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.08
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8