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

• ChemBase编号: 346413
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)NCC)CC1)CN1CCCCCC1)C
• Canonical SMILES: CCNC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C18H32N6O/c1-3-19-18(25)24-12-8-15(9-13-24)17-21-20-16(22(17)2)14-23-10-6-4-5-7-11-23/h15H,3-14H2,1-2H3,(H,19,25)
• InChIKey: JJPMZQVBCRHGKC-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-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide
• 别名: 4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.063058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3551757
• LogD (pH = 7.4): 0.22465955
• Log P: 0.5110216
• 摩尔折射率: 101.4986 cm^3
• 极化性: 38.06626 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: 2.06
• LOG S: -3.5
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4