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

• ChemBase编号: 442678
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2N(Cc3sccc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1Cc1cccs1)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H20N6OS/c25-18(17-5-1-2-10-23(17)12-16-4-3-11-26-16)20-14-6-8-15(9-7-14)24-13-19-21-22-24/h3-4,6-9,11,13,17H,1-2,5,10,12H2,(H,20,25)
• InChIKey: KMFPBLLSARGSFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.154315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8351872
• LogD (pH = 7.4): 2.4779148
• Log P: 2.839556
• 摩尔折射率: 104.6747 cm^3
• 极化性: 38.794533 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: 3.46
• LOG S: -3.4
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5