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

• ChemBase编号: 694618
• 分子式: C21H32N2O3S2
• 平均质量: 424.62038
• 单一同位素质量: 424.18543489
• SMILES: N1(C2CSCCSC2)CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C21H32N2O3S2/c1-25-18-4-5-19(20(13-18)26-2)22-21(24)6-3-16-7-9-23(10-8-16)17-14-27-11-12-28-15-17/h4-5,13,16-17H,3,6-12,14-15H2,1-2H3,(H,22,24)
• InChIKey: QRBJKEJCAGBRLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.809665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43836722
• LogD (pH = 7.4): 0.7704456
• Log P: 2.9690192
• 摩尔折射率: 121.1092 cm^3
• 极化性: 46.694855 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.67
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5