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

• ChemBase编号: 839013
• 分子式: C21H32N2O2S2
• 平均质量: 408.62098
• 单一同位素质量: 408.19052027
• SMILES: N1(C2CSCCSC2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C21H32N2O2S2/c1-16-12-19(25-2)6-7-20(16)22-21(24)8-5-17-4-3-9-23(13-17)18-14-26-10-11-27-15-18/h6-7,12,17-18H,3-5,8-11,13-15H2,1-2H3,(H,22,24)
• InChIKey: WNMNHRFLMSWUBB-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-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-[1-(1,4-dithiepan-6-yl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.12

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.988185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36515495
• LogD (pH = 7.4): 1.735904
• Log P: 3.7180655
• 摩尔折射率: 119.6102 cm^3
• 极化性: 45.94111 Å^3
• 极化表面积: 41.57 Å^2