6-methyl-4-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 478330
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2C(CN3CCOCC3)CCCC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C21H27N3O3/c1-15-5-6-19-17(12-15)18(13-20(25)22-19)21(26)24-7-3-2-4-16(24)14-23-8-10-27-11-9-23/h5-6,12-13,16H,2-4,7-11,14H2,1H3,(H,22,25)
• InChIKey: GVTSPLULEVDZDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-4-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 6-methyl-4-{[2-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

Provided by Chembridge

• LOG S: -2.9
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.18

JChem

• 摩尔折射率: 106.841 cm^3
• 极化性: 40.138176 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.629131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6336247
• LogD (pH = 7.4): 1.8550073
• Log P: 1.9523377