2-methoxy-4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 574213
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: C(=O)(c1c2c(nc(c1)OC)cccc2)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H25N3O2S/c1-25-19-14-17(16-4-2-3-5-18(16)21-19)20(24)23-8-6-15(7-9-23)22-10-12-26-13-11-22/h2-5,14-15H,6-13H2,1H3
• InChIKey: XLOYKKNHPDLTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2-methoxy-4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]quinoline
• 别名: 2-methoxy-4-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6679558
• LogD (pH = 7.4): 1.0724351
• Log P: 2.253644
• 摩尔折射率: 106.439 cm^3
• 极化性: 42.009357 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.11
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3