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

• ChemBase编号: 458105
• 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)NCCC)CC1)CN1CCCCC1)C
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C18H32N6O/c1-3-9-19-18(25)24-12-7-15(8-13-24)17-21-20-16(22(17)2)14-23-10-5-4-6-11-23/h15H,3-14H2,1-2H3,(H,19,25)
• InChIKey: RYGJQFAWRKOAHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.118878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82267493
• LogD (pH = 7.4): 0.4701619
• Log P: 0.5889753
• 摩尔折射率: 101.4216 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.47
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5