N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 394176
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: n1c([nH]nc1C)SCCNC(=O)C1CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C20H27N5O2S/c1-15-22-20(24-23-15)28-13-11-21-19(27)17-9-10-18(26)25(14-17)12-5-8-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,21,27)(H,22,23,24)
• InChIKey: JWXSJFFOXIZNCO-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}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.357574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4216201
• LogD (pH = 7.4): 2.378139
• Log P: 2.4222202
• 摩尔折射率: 112.5393 cm^3
• 极化性: 42.639263 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.43
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 9