1-methyl-3-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 539356
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c1(C(=O)N2CC(N(CCc3ccccc3)C)CCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1cn(C)c2c(c1=O)cccc2)CCc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-26(16-14-19-9-4-3-5-10-19)20-11-8-15-28(17-20)25(30)22-18-27(2)23-13-7-6-12-21(23)24(22)29/h3-7,9-10,12-13,18,20H,8,11,14-17H2,1-2H3
• InChIKey: UMMQVTFIOPLQTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-methyl-3-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}quinolin-4-one
• 别名: 1-methyl-3-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}carbonyl)-4(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.807613
• LogD (pH = 7.4): 2.5801687
• Log P: 3.5108583
• 摩尔折射率: 121.5413 cm^3
• 极化性: 46.01805 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.16
• LOG S: -4.21
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5