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

• ChemBase编号: 771037
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: N1(C(=O)CC(C(=O)N2CCC(N3CCSCC3)CC2)c2c1cccc2)C
• Canonical SMILES: O=C(C1CC(=O)N(c2c1cccc2)C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H27N3O2S/c1-21-18-5-3-2-4-16(18)17(14-19(21)24)20(25)23-8-6-15(7-9-23)22-10-12-26-13-11-22/h2-5,15,17H,6-14H2,1H3
• InChIKey: CEKJFZCJPSLPAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.779951
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3293197
• LogD (pH = 7.4): -0.600379
• Log P: 0.6318039
• 摩尔折射率: 105.9685 cm^3
• 极化性: 40.91366 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: 1.79
• LOG S: -3.45
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2