1-cyclobutanecarbonyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 402413
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C15H24N6O2S/c1-20-15(17-18-19-20)24-10-7-16-13(22)11-5-8-21(9-6-11)14(23)12-3-2-4-12/h11-12H,2-10H2,1H3,(H,16,22)
• InChIKey: LXHSEGSGJHRVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.26713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36524072
• LogD (pH = 7.4): 0.36524126
• Log P: 0.36524126
• 摩尔折射率: 105.3613 cm^3
• 极化性: 35.21708 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.27
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6