1-({[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 561307
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: c1(ncnn1C)C(NC(=O)CN1CCC(C(=O)N)CC1)C(C)C
• Canonical SMILES: CC(C(c1ncnn1C)NC(=O)CN1CCC(CC1)C(=O)N)C
• InChI: InChI=1S/C15H26N6O2/c1-10(2)13(15-17-9-18-20(15)3)19-12(22)8-21-6-4-11(5-7-21)14(16)23/h9-11,13H,4-8H2,1-3H3,(H2,16,23)(H,19,22)
• InChIKey: NCIFOXUPWPUJDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.659099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3214083
• LogD (pH = 7.4): -0.8527414
• Log P: -0.6537063
• 摩尔折射率: 98.5023 cm^3
• 极化性: 33.37388 Å^3
• 极化表面积: 106.14 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: -0.41
• LOG S: -2.51
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 6