3-{4-[3-(1-methylpiperidin-3-yl)propanoyl]piperazin-1-yl}benzoic acid

• ChemBase编号: 659869
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CCN(c2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-21-9-3-4-16(15-21)7-8-19(24)23-12-10-22(11-13-23)18-6-2-5-17(14-18)20(25)26/h2,5-6,14,16H,3-4,7-13,15H2,1H3,(H,25,26)
• InChIKey: GFRXUGCFQIRTIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[3-(1-methylpiperidin-3-yl)propanoyl]piperazin-1-yl}benzoic acid
• IUPAC传统名: 3-{4-[3-(1-methylpiperidin-3-yl)propanoyl]piperazin-1-yl}benzoic acid
• 别名: 3-{4-[3-(1-methyl-3-piperidinyl)propanoyl]-1-piperazinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.7607822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76975405
• LogD (pH = 7.4): -0.71781033
• Log P: -0.7146555
• 摩尔折射率: 102.8895 cm^3
• 极化性: 39.015114 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: 1.94
• LOG S: -3.48
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5