(3S,5R)-5-(4-methylpiperazine-1-carbonyl)-1-(4-methylpyridine-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 833027
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)c2c(ccnc2)C)C[C@H](C(=O)N2CCN(CC2)C)C[C@@H](C1)C(=O)O
• Canonical SMILES: CN1CCN(CC1)C(=O)[C@@H]1C[C@@H](CN(C1)C(=O)c1cnccc1C)C(=O)O
• InChI: InChI=1S/C19H26N4O4/c1-13-3-4-20-10-16(13)18(25)23-11-14(9-15(12-23)19(26)27)17(24)22-7-5-21(2)6-8-22/h3-4,10,14-15H,5-9,11-12H2,1-2H3,(H,26,27)/t14-,15+/m1/s1
• InChIKey: ZSDPZFPNKYBKRJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-(4-methylpiperazine-1-carbonyl)-1-(4-methylpyridine-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-(4-methylpiperazine-1-carbonyl)-1-(4-methylpyridine-3-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-[(4-methyl-1-piperazinyl)carbonyl]-1-[(4-methyl-3-pyridinyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5990875
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.979311
• LogD (pH = 7.4): -3.3856137
• Log P: -2.9725327
• 摩尔折射率: 99.7936 cm^3
• 极化性: 37.98406 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.39
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 3