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

• ChemBase编号: 642404
• 分子式: C18H21N7OS
• 平均质量: 383.47064
• 单一同位素质量: 383.15282933
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(Cc3nc(sc3)C)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1csc(n1)C)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H21N7OS/c1-13-20-16(11-27-13)10-24-8-6-14(7-9-24)18(26)21-15-2-4-17(5-3-15)25-12-19-22-23-25/h2-5,11-12,14H,6-10H2,1H3,(H,21,26)
• InChIKey: QOSVWVXLTCXTTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.945746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41451475
• LogD (pH = 7.4): 1.095825
• Log P: 1.3228089
• 摩尔折射率: 107.3217 cm^3
• 极化性: 39.691902 Å^3
• 极化表面积: 88.83 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: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.73
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5