1-(cyclobutylmethyl)-3-hydroxy-3-({[(6-methylquinolin-5-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 418348
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCc1c2c(nccc2)ccc1C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1c(C)ccc2c1cccn2)CC1CCC1
• InChI: InChI=1S/C22H29N3O2/c1-16-8-9-20-18(7-3-11-24-20)19(16)13-23-15-22(27)10-4-12-25(21(22)26)14-17-5-2-6-17/h3,7-9,11,17,23,27H,2,4-6,10,12-15H2,1H3
• InChIKey: XOKHNQHMZYBHLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-({[(6-methylquinolin-5-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-({[(6-methylquinolin-5-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-({[(6-methylquinolin-5-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.453749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.505279
• LogD (pH = 7.4): 0.939666
• Log P: 2.5498192
• 摩尔折射率: 106.055 cm^3
• 极化性: 42.7143 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.42
• LOG S: -3.95
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6