1-methyl-4-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}piperazin-2-one

• ChemBase编号: 536004
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(cc2c(n1)cccc2)CN1CC(=O)N(CC1)C)N1CCOCC1
• Canonical SMILES: O=C1CN(CCN1C)Cc1cc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C19H24N4O2/c1-21-6-7-22(14-18(21)24)13-16-12-15-4-2-3-5-17(15)20-19(16)23-8-10-25-11-9-23/h2-5,12H,6-11,13-14H2,1H3
• InChIKey: NEJRENBXKLDWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-methyl-4-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}piperazin-2-one
• 别名: 1-methyl-4-[(2-morpholin-4-ylquinolin-3-yl)methyl]piperazin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.94590986
• LogD (pH = 7.4): 1.4896051
• Log P: 1.5031661
• 摩尔折射率: 98.0698 cm^3
• 极化性: 38.459213 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.37
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3