3-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-8-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 764821
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1cc2cccc(c2[nH]c1=O)C)CN1CCCC1
• InChI: InChI=1S/C21H29N3O2/c1-16-5-4-6-17-13-18(20(25)22-19(16)17)14-23-11-7-21(26,8-12-23)15-24-9-2-3-10-24/h4-6,13,26H,2-3,7-12,14-15H2,1H3,(H,22,25)
• InChIKey: KCGCAMKELPJDAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-8-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-8-methyl-1H-quinolin-2-one
• 别名: 3-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-8-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.607995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2400165
• LogD (pH = 7.4): -1.6017033
• Log P: 1.6003599
• 摩尔折射率: 107.353 cm^3
• 极化性: 40.390358 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.9
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4