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

• ChemBase编号: 838992
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC2CCCCC2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1CN(C)C)C1CCN(CC1)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C21H37N5O/c1-4-26-19(16-24(2)3)22-23-21(26)18-12-14-25(15-13-18)20(27)11-10-17-8-6-5-7-9-17/h17-18H,4-16H2,1-3H3
• InChIKey: BUUMCZLKPFQAHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-cyclohexyl-1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• 别名: ({5-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0380354
• LogD (pH = 7.4): 2.0218163
• Log P: 2.0726287
• 摩尔折射率: 111.5605 cm^3
• 极化性: 42.445747 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.74
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7