1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 373012
• 分子式: C20H25N7OS
• 平均质量: 411.5238
• 单一同位素质量: 411.18412946
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2N(Cc3nc(cs3)C(C)C)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1Cc1scc(n1)C(C)C)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H25N7OS/c1-14(2)17-12-29-19(23-17)11-26-10-4-3-5-18(26)20(28)22-15-6-8-16(9-7-15)27-13-21-24-25-27/h6-9,12-14,18H,3-5,10-11H2,1-2H3,(H,22,28)
• InChIKey: YCEVOXULOIOVLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-N-[4-(1H-tetrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.154271
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3910093
• LogD (pH = 7.4): 3.0153542
• Log P: 3.0335262
• 摩尔折射率: 116.1131 cm^3
• 极化性: 43.36546 Å^3
• 极化表面积: 88.83 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: 7
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.22
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5