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

• ChemBase编号: 621408
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N2CC(CSC)CCC2)ccc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1cccc(c1)c1nnn(n1)C
• InChI: InChI=1S/C16H22N6OS/c1-21-19-15(18-20-21)13-6-3-7-14(9-13)17-16(23)22-8-4-5-12(10-22)11-24-2/h3,6-7,9,12H,4-5,8,10-11H2,1-2H3,(H,17,23)
• InChIKey: KSDNSKLPXQRTCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.086293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1175828
• LogD (pH = 7.4): 3.117582
• Log P: 3.1175828
• 摩尔折射率: 121.0924 cm^3
• 极化性: 36.82423 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.25
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4