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

• ChemBase编号: 591007
• 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)NCCC)CC1)CN1CCCCCC1)C
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C19H34N6O/c1-3-10-20-19(26)25-13-8-16(9-14-25)18-22-21-17(23(18)2)15-24-11-6-4-5-7-12-24/h16H,3-15H2,1-2H3,(H,20,26)
• InChIKey: CRGAIRQTULTWRR-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-propylpiperidine-1-carboxamide
• IUPAC传统名: 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
• 别名: 4-[5-(azepan-1-ylmethyl)-4-methyl-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): -0.8326534
• LogD (pH = 7.4): 0.74718195
• Log P: 1.033544
• 摩尔折射率: 106.0226 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.05
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5