4-{1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 794566
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCN2CCN(CC2)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CN1CCN(CC1)CCC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-21-11-13-22(14-12-21)10-8-19(24)23-9-2-3-18(15-23)16-4-6-17(7-5-16)20(25)26/h4-7,18H,2-3,8-15H2,1H3,(H,25,26)
• InChIKey: XJJHYKKLXKOLJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.996616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3392506
• LogD (pH = 7.4): -1.3476912
• Log P: -1.3300047
• 摩尔折射率: 102.4026 cm^3
• 极化性: 39.395554 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.06
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5