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

• ChemBase编号: 645145
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)c2cc(c(cc2)C)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)c1ccc(c(c1)C)C)C(=O)O
• InChI: InChI=1S/C21H29N3O4/c1-14-4-5-16(10-15(14)2)19(25)24-12-17(11-18(13-24)21(27)28)20(26)23-8-6-22(3)7-9-23/h4-5,10,17-18H,6-9,11-13H2,1-3H3,(H,27,28)/t17-,18+/m1/s1
• InChIKey: GUXOEWXAZILKHD-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8472512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2010782
• LogD (pH = 7.4): -1.6515268
• Log P: -1.2091298
• 摩尔折射率: 106.9917 cm^3
• 极化性: 40.60836 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.55
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3