1-methyl-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 577740
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1cc2ccccc2n(c1=O)C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H25N3O2S/c1-21-18-5-3-2-4-15(18)14-17(19(21)24)20(25)23-8-6-16(7-9-23)22-10-12-26-13-11-22/h2-5,14,16H,6-13H2,1H3
• InChIKey: MAFOJQPVCOVBLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]quinolin-2-one
• 别名: 1-methyl-3-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9074324
• LogD (pH = 7.4): -0.18622302
• Log P: 1.0768259
• 摩尔折射率: 106.8962 cm^3
• 极化性: 40.745262 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.26
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2