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

• ChemBase编号: 622611
• 分子式: C19H26ClFN2OS2
• 平均质量: 417.0039432
• 单一同位素质量: 416.11591136
• SMILES: N1(C2CSCCSC2)CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C19H26ClFN2OS2/c20-17-11-15(2-3-18(17)21)22-19(24)4-1-14-5-7-23(8-6-14)16-12-25-9-10-26-13-16/h2-3,11,14,16H,1,4-10,12-13H2,(H,22,24)
• InChIKey: SZQBSDJVTZDAIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.134472
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.62372094
• LogD (pH = 7.4): 1.8325312
• Log P: 4.0311084
• 摩尔折射率: 113.204 cm^3
• 极化性: 43.227283 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: 4.52
• LOG S: -5.94
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5