3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-N-(2-fluorophenyl)propanamide

• ChemBase编号: 783126
• 分子式: C19H27FN2OS2
• 平均质量: 382.5588832
• 单一同位素质量: 382.15488371
• SMILES: N1(C2CSCCSC2)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C19H27FN2OS2/c20-17-5-1-2-6-18(17)21-19(23)8-7-15-4-3-9-22(12-15)16-13-24-10-11-25-14-16/h1-2,5-6,15-16H,3-4,7-14H2,(H,21,23)
• InChIKey: PRHGZTLPDHDUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-N-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-N-(2-fluorophenyl)propanamide
• 别名: 3-[1-(1,4-dithiepan-6-yl)-3-piperidinyl]-N-(2-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.975542
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.15211311
• LogD (pH = 7.4): 1.5228665
• Log P: 3.5050173
• 摩尔折射率: 108.3222 cm^3
• 极化性: 41.31218 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5