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

• ChemBase编号: 400377
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(C(=O)N2CCC(N3CCSCC3)CC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H25N3O2S/c1-14-2-3-18-16(12-14)17(13-19(24)21-18)20(25)23-6-4-15(5-7-23)22-8-10-26-11-9-22/h2-3,12-13,15H,4-11H2,1H3,(H,21,24)
• InChIKey: RSWFMIKTFFSGOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 6-methyl-4-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.629305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3542333
• LogD (pH = 7.4): 0.36697626
• Log P: 1.6300254
• 摩尔折射率: 108.7464 cm^3
• 极化性: 40.663193 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.76
• LOG S: -3.41
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2