3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid

• ChemBase编号: 365061
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C1(CN(C(=O)c2ccc(N3CCN(CC3)C)cc2)CCC1)(C(=O)O)CC1CC1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C22H31N3O3/c1-23-11-13-24(14-12-23)19-7-5-18(6-8-19)20(26)25-10-2-9-22(16-25,21(27)28)15-17-3-4-17/h5-8,17H,2-4,9-16H2,1H3,(H,27,28)
• InChIKey: QAYWLVNTDQYAIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9030051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.012913377
• LogD (pH = 7.4): -0.105140306
• Log P: 0.014822539
• 摩尔折射率: 110.0858 cm^3
• 极化性: 41.779896 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.55
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5