4-phenyl-1-[6-(thiomorpholin-4-yl)pyridine-3-carbonyl]azepane

• ChemBase编号: 626313
• 分子式: C22H27N3OS
• 平均质量: 381.53428
• 单一同位素质量: 381.1874835
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(N2CCSCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCSCC1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H27N3OS/c26-22(20-8-9-21(23-17-20)24-13-15-27-16-14-24)25-11-4-7-19(10-12-25)18-5-2-1-3-6-18/h1-3,5-6,8-9,17,19H,4,7,10-16H2
• InChIKey: JPRJLUGFCJEXFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[6-(thiomorpholin-4-yl)pyridine-3-carbonyl]azepane
• IUPAC传统名: 4-phenyl-1-[6-(thiomorpholin-4-yl)pyridine-3-carbonyl]azepane
• 别名: 4-phenyl-1-[(6-thiomorpholin-4-ylpyridin-3-yl)carbonyl]azepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.748459
• LogD (pH = 7.4): 3.8318024
• Log P: 3.8329837
• 摩尔折射率: 114.2617 cm^3
• 极化性: 43.018665 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.56
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3