3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 701842
• 分子式: C20H27F3N2OS2
• 平均质量: 432.5663896
• 单一同位素质量: 432.15169015
• SMILES: C(c1ccc(NC(=O)CCC2CN(C3CSCCSC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C20H27F3N2OS2/c21-20(22,23)16-4-6-17(7-5-16)24-19(26)8-3-15-2-1-9-25(12-15)18-13-27-10-11-28-14-18/h4-7,15,18H,1-3,8-14H2,(H,24,26)
• InChIKey: VWRDKTUHJKVSMP-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-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-[1-(1,4-dithiepan-6-yl)-3-piperidinyl]-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151682
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.88725334
• LogD (pH = 7.4): 2.2580025
• Log P: 4.240164
• 摩尔折射率: 114.0795 cm^3
• 极化性: 42.650917 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.38
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5