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

• ChemBase编号: 521229
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CC(CN2CCOCC2)CCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C21H29N3O3/c1-26-19-5-4-17-11-18(21(25)22-20(17)12-19)15-24-6-2-3-16(14-24)13-23-7-9-27-10-8-23/h4-5,11-12,16H,2-3,6-10,13-15H2,1H3,(H,22,25)
• InChIKey: UZSULCKVEGBXPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methoxy-3-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-methoxy-3-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6398942
• LogD (pH = 7.4): -0.16963026
• Log P: 1.5734601
• 摩尔折射率: 108.8458 cm^3
• 极化性: 41.21207 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: 2.19
• LOG S: -3.78
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 5