1-(cyclohexylmethyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 435851
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: n1(c(nnc1)SCCNC(=O)C1CN(C(=O)CC1)CC1CCCCC1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCSc1nncn1C
• InChI: InChI=1S/C18H29N5O2S/c1-22-13-20-21-18(22)26-10-9-19-17(25)15-7-8-16(24)23(12-15)11-14-5-3-2-4-6-14/h13-15H,2-12H2,1H3,(H,19,25)
• InChIKey: VJOXVEQLHHVLAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.45099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.997426
• LogD (pH = 7.4): 0.99755937
• Log P: 0.9975611
• 摩尔折射率: 104.8975 cm^3
• 极化性: 39.714867 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.79
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7