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

• ChemBase编号: 534218
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(CC2)C2CCSCC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCSCC1)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H24N6OS/c25-18(14-5-9-23(10-6-14)16-7-11-26-12-8-16)20-15-1-3-17(4-2-15)24-13-19-21-22-24/h1-4,13-14,16H,5-12H2,(H,20,25)
• InChIKey: VMEMASFLBDBGAH-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-(thian-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-4-carboxamide
• 别名: 1-(tetrahydro-2H-thiopyran-4-yl)-N-[4-(1H-tetrazol-1-yl)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.94575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.845154
• LogD (pH = 7.4): -0.7514857
• Log P: 1.5876666
• 摩尔折射率: 108.0353 cm^3
• 极化性: 40.242832 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.32
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4