4-[(1-{[1-(1-methylcyclohexanecarbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one

• ChemBase编号: 453556
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: n1nc(cn1CC1CN(C(=O)C2(C)CCCCC2)CCC1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)CC1CCCN(C1)C(=O)C1(C)CCCCC1
• InChI: InChI=1S/C21H34N6O2/c1-21(7-3-2-4-8-21)20(29)26-10-5-6-17(12-26)13-27-15-18(23-24-27)14-25-11-9-22-19(28)16-25/h15,17H,2-14,16H2,1H3,(H,22,28)
• InChIKey: PKZRFKJLPFKMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[1-(1-methylcyclohexanecarbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(1-{[1-(1-methylcyclohexanecarbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• 别名: 4-{[1-({1-[(1-methylcyclohexyl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.612289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1622998
• LogD (pH = 7.4): 1.1912822
• Log P: 1.1916649
• 摩尔折射率: 122.3181 cm^3
• 极化性: 43.02596 Å^3
• 极化表面积: 83.36 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: 1
• Log P: 1.26
• LOG S: -3.21
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5