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

• ChemBase编号: 330112
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(CC(C(=O)NCCCO)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H35N3O2/c26-17-5-12-23-22(27)20-8-4-13-25(18-20)21-10-15-24(16-11-21)14-9-19-6-2-1-3-7-19/h1-3,6-7,20-21,26H,4-5,8-18H2,(H,23,27)
• InChIKey: MYKCTANCRVNGJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.645583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1730175
• LogD (pH = 7.4): -1.8076012
• Log P: 1.2457192
• 摩尔折射率: 110.9113 cm^3
• 极化性: 43.145054 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: 1.87
• LOG S: -3.52
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8