2-amino-1-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase编号: 543552
• 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)C(N)(C)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(C(N)(C)C)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C19H34N6O/c1-19(2,20)18(26)25-12-8-15(9-13-25)17-22-21-16(23(17)3)14-24-10-6-4-5-7-11-24/h15H,4-14,20H2,1-3H3
• InChIKey: SOTUZRQEFBVNRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: (2-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,1-dimethyl-2-oxoethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3052626
• LogD (pH = 7.4): -1.1979772
• Log P: 0.34148338
• 摩尔折射率: 105.7435 cm^3
• 极化性: 40.29201 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.05
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 4