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

• ChemBase编号: 419702
• 分子式: C20H30N2OS2
• 平均质量: 378.595
• 单一同位素质量: 378.17995559
• SMILES: N1(C2CSCCSC2)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C20H30N2OS2/c1-16-3-2-4-18(13-16)21-20(23)6-5-17-7-9-22(10-8-17)19-14-24-11-12-25-15-19/h2-4,13,17,19H,5-12,14-15H2,1H3,(H,21,23)
• InChIKey: WCYNJEALKGVNLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.218757
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3903957
• LogD (pH = 7.4): 1.599206
• Log P: 3.7977831
• 摩尔折射率: 113.224 cm^3
• 极化性: 43.431854 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: 3.82
• LOG S: -5.45
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5