1-({[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 513496
• 分子式: C12H20N6O2S
• 平均质量: 312.3912
• 单一同位素质量: 312.13684491
• SMILES: n1[nH]c(cn1)SCCNC(=O)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCCSc1cnn[nH]1
• InChI: InChI=1S/C12H20N6O2S/c13-12(20)9-1-4-18(5-2-9)8-10(19)14-3-6-21-11-7-15-17-16-11/h7,9H,1-6,8H2,(H2,13,20)(H,14,19)(H,15,16,17)
• InChIKey: ZOGRATUSXDOMBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-oxo-2-{[2-(1H-1,2,3-triazol-5-ylthio)ethyl]amino}ethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.69974
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1014068
• LogD (pH = 7.4): -1.8703527
• Log P: -1.9365464
• 摩尔折射率: 81.3445 cm^3
• 极化性: 31.028872 Å^3
• 极化表面积: 117.0 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: 3
• Log P: -0.76
• LOG S: -2.14
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 7