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

• ChemBase编号: 587858
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2N(Cc3sc(cc3)C)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccc(s1)C)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H22N6OS/c1-14-5-10-17(27-14)12-24-11-3-2-4-18(24)19(26)21-15-6-8-16(9-7-15)25-13-20-22-23-25/h5-10,13,18H,2-4,11-12H2,1H3,(H,21,26)
• InChIKey: XRTBBVIYDDGRAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.154319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2937313
• LogD (pH = 7.4): 3.002097
• Log P: 3.4854167
• 摩尔折射率: 109.731 cm^3
• 极化性: 40.553707 Å^3
• 极化表面积: 75.94 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: 3.96
• LOG S: -4.0
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5