3-({[(2-chloropyridin-3-yl)methyl](methyl)amino}methyl)-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 553915
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN(Cc1c(nccc1)Cl)C)O
• Canonical SMILES: CN(Cc1cccnc1Cl)CC1(O)CCCN(C1=O)CC1CCC1
• InChI: InChI=1S/C18H26ClN3O2/c1-21(12-15-7-3-9-20-16(15)19)13-18(24)8-4-10-22(17(18)23)11-14-5-2-6-14/h3,7,9,14,24H,2,4-6,8,10-13H2,1H3
• InChIKey: WLITVGXMEXWMQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-chloropyridin-3-yl)methyl](methyl)amino}methyl)-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(2-chloropyridin-3-yl)methyl](methyl)amino}methyl)-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one
• 别名: 3-{[[(2-chloropyridin-3-yl)methyl](methyl)amino]methyl}-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.059651017
• LogD (pH = 7.4): 1.6097069
• Log P: 1.8683405
• 摩尔折射率: 96.0964 cm^3
• 极化性: 37.211346 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.24
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6