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

• ChemBase编号: 342238
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: n1nc(cn1CC1CCN(C(=O)CCC(C)C)CC1)CN1CCCCCC1
• Canonical SMILES: CC(CCC(=O)N1CCC(CC1)Cn1nnc(c1)CN1CCCCCC1)C
• InChI: InChI=1S/C21H37N5O/c1-18(2)7-8-21(27)25-13-9-19(10-14-25)15-26-17-20(22-23-26)16-24-11-5-3-4-6-12-24/h17-19H,3-16H2,1-2H3
• InChIKey: WTNXHXRHINCONR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(azepan-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-4-methylpentan-1-one
• IUPAC传统名: 1-(4-{[4-(azepan-1-ylmethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-4-methylpentan-1-one
• 别名: 1-[(1-{[1-(4-methylpentanoyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7243499
• LogD (pH = 7.4): 2.4364338
• Log P: 2.929027
• 摩尔折射率: 120.9997 cm^3
• 极化性: 42.44232 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: 2.32
• LOG S: -3.92
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7