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

• ChemBase编号: 652812
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1nc(cn1CC1CCN(C(=O)CC2CCCCCC2)CC1)CN(C)C
• Canonical SMILES: CN(Cc1nnn(c1)CC1CCN(CC1)C(=O)CC1CCCCCC1)C
• InChI: InChI=1S/C20H35N5O/c1-23(2)15-19-16-25(22-21-19)14-18-9-11-24(12-10-18)20(26)13-17-7-5-3-4-6-8-17/h16-18H,3-15H2,1-2H3
• InChIKey: GCUGSZSNFCVCIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cycloheptyl-1-[4-({4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cycloheptyl-1-[4-({4-[(dimethylamino)methyl]-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]ethanone
• 别名: 1-(1-{[1-(cycloheptylacetyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1133313
• LogD (pH = 7.4): 2.390408
• Log P: 2.5040722
• 摩尔折射率: 116.2575 cm^3
• 极化性: 40.601166 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.37
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6