4-(1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 695315
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-23(13-16-4-2-10-22-12-16)15-20(25)24-11-3-5-19(14-24)17-6-8-18(9-7-17)21(26)27/h2,4,6-10,12,19H,3,5,11,13-15H2,1H3,(H,26,27)
• InChIKey: MIRQVKPBWNQYDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidin-3-yl)benzoic acid
• 别名: 4-{1-[N-methyl-N-(pyridin-3-ylmethyl)glycyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0975757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6052358
• LogD (pH = 7.4): -1.1920983
• Log P: -0.6207858
• 摩尔折射率: 104.1088 cm^3
• 极化性: 39.92257 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.75
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6