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

• ChemBase编号: 719187
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)Nc2ccc(cc2)C)CNC1)N1CCN(CC1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H32N4O2/c1-15(2)24-8-10-25(11-9-24)21(27)18-12-17(13-22-14-18)20(26)23-19-6-4-16(3)5-7-19/h4-7,15,17-18,22H,8-14H2,1-3H3,(H,23,26)/t17-,18+/m0/s1
• InChIKey: DUZTXWXHBGMREQ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.323894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3788993
• LogD (pH = 7.4): -0.2753566
• Log P: 1.6234269
• 摩尔折射率: 109.1588 cm^3
• 极化性: 41.874958 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.54
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4