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

• ChemBase编号: 603185
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C20H27N3O2/c24-20-17(13-16-5-1-2-7-19(16)21-20)14-23-8-4-3-6-18(23)15-22-9-11-25-12-10-22/h1-2,5,7,13,18H,3-4,6,8-12,14-15H2,(H,21,24)
• InChIKey: UGDAQSUONASLNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.55566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1039463
• LogD (pH = 7.4): 0.5318806
• Log P: 2.1309454
• 摩尔折射率: 102.0436 cm^3
• 极化性: 38.697895 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.5
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4