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

• ChemBase编号: 696549
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CN(C2CCN(CC2)C)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N(CC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C21H31N3O3/c1-22-12-9-19(10-13-22)23(2)15-20(25)24-11-3-4-18(14-24)16-5-7-17(8-6-16)21(26)27/h5-8,18-19H,3-4,9-15H2,1-2H3,(H,26,27)
• InChIKey: YOUPVNUNDOFATK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0654154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3853455
• LogD (pH = 7.4): -1.4366271
• Log P: -1.4163167
• 摩尔折射率: 107.1042 cm^3
• 极化性: 41.23574 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: 2.54
• LOG S: -4.09
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5