6-methoxy-3-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 711541
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C22H31N3O3/c1-16(25-9-11-28-12-10-25)17-5-7-24(8-6-17)15-19-13-18-14-20(27-2)3-4-21(18)23-22(19)26/h3-4,13-14,16-17H,5-12,15H2,1-2H3,(H,23,26)
• InChIKey: FOFCRRIQNUVBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methoxy-3-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1H-quinolin-2-one
• 别名: 6-methoxy-3-{[4-(1-morpholin-4-ylethyl)piperidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.072677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5911577
• LogD (pH = 7.4): -0.17963049
• Log P: 1.9484783
• 摩尔折射率: 113.3634 cm^3
• 极化性: 43.05375 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.98
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 5