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

• ChemBase编号: 817075
• 分子式: C13H22N6O2S
• 平均质量: 326.41778
• 单一同位素质量: 326.15249497
• SMILES: n1(c(nnc1)SCCNC(=O)CN1CCC(C(=O)N)CC1)C
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCCSc1nncn1C
• InChI: InChI=1S/C13H22N6O2S/c1-18-9-16-17-13(18)22-7-4-15-11(20)8-19-5-2-10(3-6-19)12(14)21/h9-10H,2-8H2,1H3,(H2,14,21)(H,15,20)
• InChIKey: IYGIDNGDZZTWJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}carbamoyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[({2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}carbamoyl)methyl]piperidine-4-carboxamide
• 别名: 1-[2-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}amino)-2-oxoethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.079337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.264987
• LogD (pH = 7.4): -1.8294814
• Log P: -1.6496887
• 摩尔折射率: 87.5878 cm^3
• 极化性: 32.79841 Å^3
• 极化表面积: 106.14 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: 2
• Log P: -0.74
• LOG S: -2.26
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 7