methyl 4-[(2-{[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate

• ChemBase编号: 558380
• 分子式: C22H24N6O3
• 平均质量: 420.46436
• 单一同位素质量: 420.19098866
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2N(Cc3ccc(C(=O)OC)cc3)CCCC2)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C22H24N6O3/c1-31-22(30)17-7-5-16(6-8-17)14-27-13-3-2-4-20(27)21(29)24-18-9-11-19(12-10-18)28-15-23-25-26-28/h5-12,15,20H,2-4,13-14H2,1H3,(H,24,29)
• InChIKey: HSLOOITWSHQKKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2-{[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(2-{[4-(1,2,3,4-tetrazol-1-yl)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate
• 别名: methyl 4-{[2-({[4-(1H-tetrazol-1-yl)phenyl]amino}carbonyl)-1-piperidinyl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.154331
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2873882
• LogD (pH = 7.4): 2.7404406
• Log P: 2.9301515
• 摩尔折射率: 119.8101 cm^3
• 极化性: 44.560387 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.05
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6