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

• ChemBase编号: 708967
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: n1c([nH]nc1C)SCCNC(=O)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H27N5O2S/c1-12-18-16(20-19-12)24-10-6-17-15(22)13-3-2-7-21(11-13)14-4-8-23-9-5-14/h13-14H,2-11H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: XKEYTPRMSZRCHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.347383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.768257
• LogD (pH = 7.4): -1.6760051
• Log P: -0.7934689
• 摩尔折射率: 97.4207 cm^3
• 极化性: 37.028046 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 2.09
• LOG S: -3.56
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6