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

• ChemBase编号: 846094
• 分子式: C15H26N6O2S
• 平均质量: 354.47094
• 单一同位素质量: 354.1837951
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C15H26N6O2S/c1-20-15(17-18-19-20)24-10-6-16-14(22)12-3-2-7-21(11-12)13-4-8-23-9-5-13/h12-13H,2-11H2,1H3,(H,16,22)
• InChIKey: BTZQSXPYPXPHKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.328003
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.427141
• LogD (pH = 7.4): -2.5026965
• Log P: 0.0310756
• 摩尔折射率: 107.4114 cm^3
• 极化性: 36.200577 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.31
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6