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

• ChemBase编号: 323815
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(CC(C(=O)NCCO)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: OCCNC(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c25-16-11-22-21(26)19-7-4-12-24(17-19)20-9-14-23(15-10-20)13-8-18-5-2-1-3-6-18/h1-3,5-6,19-20,25H,4,7-17H2,(H,22,26)
• InChIKey: WXPUNAWUTMNXHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.390406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.232977
• LogD (pH = 7.4): -1.8675605
• Log P: 1.1857594
• 摩尔折射率: 106.0459 cm^3
• 极化性: 41.30155 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.15
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7