1-[(2-methyl-1,3-thiazol-5-yl)methyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 629889
• 分子式: C18H21N7OS
• 平均质量: 383.47064
• 单一同位素质量: 383.15282933
• SMILES: n1(nnnc1)c1cc(NC(=O)C2CN(Cc3sc(nc3)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnc(s1)C)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H21N7OS/c1-13-19-9-17(27-13)11-24-7-3-4-14(10-24)18(26)21-15-5-2-6-16(8-15)25-12-20-22-23-25/h2,5-6,8-9,12,14H,3-4,7,10-11H2,1H3,(H,21,26)
• InChIKey: QSNDSUDWTKXOLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-N-[3-(1H-tetrazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.728073
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2294487
• LogD (pH = 7.4): 0.53905964
• Log P: 1.5296838
• 摩尔折射率: 107.474 cm^3
• 极化性: 39.6954 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: 7
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.66
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5