N-ethyl-N-(2-hydroxyethyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 557480
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: C(=O)(N(CCO)CC)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)CC
• InChI: InChI=1S/C24H39N3O2/c1-2-26(19-20-28)24(29)22-10-17-27(18-11-22)23-12-15-25(16-13-23)14-6-9-21-7-4-3-5-8-21/h3-5,7-8,22-23,28H,2,6,9-20H2,1H3
• InChIKey: BIUMSNCEMSXADV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4107554
• LogD (pH = 7.4): -0.85975003
• Log P: 2.0549047
• 摩尔折射率: 120.4462 cm^3
• 极化性: 46.83361 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 1.69
• LOG S: -2.38
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 8