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

• ChemBase编号: 705917
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)c2ccc(N3CCN(CC3)C)cc2)CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1ccc(cc1)N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-3-20(19(25)26)9-4-10-23(15-20)18(24)16-5-7-17(8-6-16)22-13-11-21(2)12-14-22/h5-8H,3-4,9-15H2,1-2H3,(H,25,26)
• InChIKey: XNMGZRAWHWEXBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8920033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2554694
• LogD (pH = 7.4): -0.3737034
• Log P: -0.25371334
• 摩尔折射率: 102.7384 cm^3
• 极化性: 38.82675 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.04
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4