(3S,5S)-1-[(4-methylphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 502658
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@H]1(C(=O)N2CCN(CC2)C)C[C@H](C(=O)O)CN(C1)Cc1ccc(cc1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)[C@@H]1CN(Cc2ccc(cc2)C)C[C@H](C1)C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-15-3-5-16(6-4-15)12-22-13-17(11-18(14-22)20(25)26)19(24)23-9-7-21(2)8-10-23/h3-6,17-18H,7-14H2,1-2H3,(H,25,26)/t17-,18-/m0/s1
• InChIKey: BEBDEVYGQLFFSD-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3947654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6535227
• LogD (pH = 7.4): -1.3363218
• Log P: -1.2544607
• 摩尔折射率: 101.6214 cm^3
• 极化性: 39.3475 Å^3
• 极化表面积: 64.09 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.18
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4