1-(cyclobutylmethyl)-3-hydroxy-3-({[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 525446
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1c(C)ncc2c1CCNC2)CC1CCC1
• InChI: InChI=1S/C21H32N4O2/c1-15-19(18-6-8-22-10-17(18)11-24-15)12-23-14-21(27)7-3-9-25(20(21)26)13-16-4-2-5-16/h11,16,22-23,27H,2-10,12-14H2,1H3
• InChIKey: GKTCRVFGBQZUNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-({[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-({[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-({[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451839
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.340225
• LogD (pH = 7.4): -2.134013
• Log P: 0.39067817
• 摩尔折射率: 106.0847 cm^3
• 极化性: 41.42588 Å^3
• 极化表面积: 77.49 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: 5
• 质子供体: 3
• Log P: 0.25
• LOG S: -2.14
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 6