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

• ChemBase编号: 574809
• 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)CN2CCCCCCC2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1CN(C)C)C1CCN(CC1)C(=O)CN1CCCCCCC1
• InChI: InChI=1S/C21H38N6O/c1-4-27-19(16-24(2)3)22-23-21(27)18-10-14-26(15-11-18)20(28)17-25-12-8-6-5-7-9-13-25/h18H,4-17H2,1-3H3
• InChIKey: KXZPPJVKFWQFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azocan-1-yl)-1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(azocan-1-yl)-1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: ({5-[1-(azocan-1-ylacetyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.054707
• LogD (pH = 7.4): -0.34722918
• Log P: 0.95695823
• 摩尔折射率: 115.9552 cm^3
• 极化性: 43.973106 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.22
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6