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

• ChemBase编号: 574160
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C1(C(=O)N(CCO)CC)CN(C2CCN(CC2)CCc2ccccc2)CCC1
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)CC
• InChI: InChI=1S/C23H37N3O2/c1-2-25(17-18-27)23(28)21-9-6-13-26(19-21)22-11-15-24(16-12-22)14-10-20-7-4-3-5-8-20/h3-5,7-8,21-22,27H,2,6,9-19H2,1H3
• InChIKey: UPERKZUTCWPCRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-hydroxyethyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-(2-hydroxyethyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-ethyl-N-(2-hydroxyethyl)-1'-(2-phenylethyl)-1,4'-bipiperidine-3-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): -3.664955
• LogD (pH = 7.4): -1.2571688
• Log P: 1.7662435
• 摩尔折射率: 115.6912 cm^3
• 极化性: 44.988827 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 2.66
• LOG S: -4.3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 8