(3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-(4-methylphenyl)piperidine-3-carboxamide

• ChemBase编号: 375374
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)Nc2ccc(cc2)C)CNC1)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H30N4O3/c1-15-2-4-18(5-3-15)22-19(26)16-12-17(14-21-13-16)20(27)24-8-6-23(7-9-24)10-11-25/h2-5,16-17,21,25H,6-14H2,1H3,(H,22,26)/t16-,17+/m0/s1
• InChIKey: ZMMHCNCUURAGQO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-(4-methylphenyl)piperidine-3-carboxamide
• IUPAC传统名: (3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-(4-methylphenyl)piperidine-3-carboxamide
• 别名: (3S*,5R*)-5-{[4-(2-hydroxyethyl)piperazin-1-yl]carbonyl}-N-(4-methylphenyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.301134
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.1627173
• LogD (pH = 7.4): -1.4894513
• Log P: 0.15994197
• 摩尔折射率: 106.2837 cm^3
• 极化性: 40.66004 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.58
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 5