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

• ChemBase编号: 774582
• 分子式: C19H25ClN6O
• 平均质量: 388.8944
• 单一同位素质量: 388.17783713
• SMILES: n1n(cc(n1)CN1CC(=O)NCC1)C1CCN(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)C1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H25ClN6O/c20-18-4-2-1-3-15(18)11-24-8-5-17(6-9-24)26-13-16(22-23-26)12-25-10-7-21-19(27)14-25/h1-4,13,17H,5-12,14H2,(H,21,27)
• InChIKey: PYKBYJFYZDBZTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.706937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2197405
• LogD (pH = 7.4): 0.5423713
• Log P: 1.1216145
• 摩尔折射率: 117.0419 cm^3
• 极化性: 40.714172 Å^3
• 极化表面积: 66.29 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: 1.42
• LOG S: -3.25
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5