1-[1-(3-hydroxybutyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 527058
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(C2CCN(CC2)CCC(O)C)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: CC(CCN1CCC(CC1)N1CCC(CC1)C(=O)NCCc1ccccc1)O
• InChI: InChI=1S/C23H37N3O2/c1-19(27)8-14-25-15-11-22(12-16-25)26-17-9-21(10-18-26)23(28)24-13-7-20-5-3-2-4-6-20/h2-6,19,21-22,27H,7-18H2,1H3,(H,24,28)
• InChIKey: IWTVFLQTHLHBNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.473446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.825261
• LogD (pH = 7.4): -1.3184645
• Log P: 1.5063868
• 摩尔折射率: 115.4841 cm^3
• 极化性: 45.066235 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 1.0
• LOG S: -2.85
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8