4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-(propan-2-yl)piperidine-1-carboxamide

• ChemBase编号: 841665
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n1(c(nnc1C1CCN(C(=O)NC(C)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: CC(NC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1)C
• InChI: InChI=1S/C19H34N6O/c1-15(2)20-19(26)25-12-8-16(9-13-25)18-22-21-17(23(18)3)14-24-10-6-4-5-7-11-24/h15-16H,4-14H2,1-3H3,(H,20,26)
• InChIKey: DGWWHNPRBNAEPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-(propan-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-isopropylpiperidine-1-carboxamide
• 别名: 4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-isopropylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.020471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9386007
• LogD (pH = 7.4): 0.6412346
• Log P: 0.9275966
• 摩尔折射率: 105.9174 cm^3
• 极化性: 39.904995 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.89
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4