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

• ChemBase编号: 479013
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)CN2CCCCCC2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)CN1CCCCCC1)C
• InChI: InChI=1S/C19H34N6O/c1-22(2)14-17-20-21-19(23(17)3)16-9-8-12-25(13-16)18(26)15-24-10-6-4-5-7-11-24/h16H,4-15H2,1-3H3
• InChIKey: BORIWQNECFBOHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.42083
• LogD (pH = 7.4): -0.6642826
• Log P: 0.31148905
• 摩尔折射率: 106.4516 cm^3
• 极化性: 40.29193 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.12
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5