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

• ChemBase编号: 645765
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN(CC1CN(C(C)C)CCC1)C
• Canonical SMILES: CN(Cc1cc2ccccc2[nH]c1=O)CC1CCCN(C1)C(C)C
• InChI: InChI=1S/C20H29N3O/c1-15(2)23-10-6-7-16(13-23)12-22(3)14-18-11-17-8-4-5-9-19(17)21-20(18)24/h4-5,8-9,11,15-16H,6-7,10,12-14H2,1-3H3,(H,21,24)
• InChIKey: MJKQIOVSTAGHOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.556054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7839918
• LogD (pH = 7.4): -0.3873604
• Log P: 2.7230148
• 摩尔折射率: 102.4755 cm^3
• 极化性: 38.75686 Å^3
• 极化表面积: 35.58 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: 3.18
• LOG S: -4.3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5