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

• ChemBase编号: 530575
• 分子式: C21H38N6O
• 平均质量: 390.56602
• 单一同位素质量: 390.31070987
• SMILES: n1(c(nnc1C1CCN(C(=O)CN(CC)CC)CC1)CN1CCCCCC1)C
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1)CC
• InChI: InChI=1S/C21H38N6O/c1-4-25(5-2)17-20(28)27-14-10-18(11-15-27)21-23-22-19(24(21)3)16-26-12-8-6-7-9-13-26/h18H,4-17H2,1-3H3
• InChIKey: YITSEJXRNFZZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(diethylamino)ethan-1-one
• IUPAC传统名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(diethylamino)ethanone
• 别名: (2-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)diethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.508192
• LogD (pH = 7.4): -0.1597719
• Log P: 0.8691975
• 摩尔折射率: 116.1028 cm^3
• 极化性: 43.9733 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.18
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 7