3-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 676608
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C21H27N3O2/c25-20-9-5-12-23(20)13-10-18-7-3-4-11-24(18)15-17-14-16-6-1-2-8-19(16)22-21(17)26/h1-2,6,8,14,18H,3-5,7,9-13,15H2,(H,22,26)
• InChIKey: IRRTVOKSTZCQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-quinolin-2-one
• 别名: 3-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.555656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2257253
• LogD (pH = 7.4): 0.44866115
• Log P: 1.863303
• 摩尔折射率: 105.001 cm^3
• 极化性: 39.526573 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.8
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5