N-(5-chloro-2-methoxyphenyl)-3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]propanamide

• ChemBase编号: 757833
• 分子式: C20H29ClN2O2S2
• 平均质量: 429.03946
• 单一同位素质量: 428.13589786
• SMILES: N1(C2CSCCSC2)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C1CSCCSC1)Cl
• InChI: InChI=1S/C20H29ClN2O2S2/c1-25-19-6-5-16(21)11-18(19)22-20(24)7-4-15-3-2-8-23(12-15)17-13-26-9-10-27-14-17/h5-6,11,15,17H,2-4,7-10,12-14H2,1H3,(H,22,24)
• InChIKey: CXRRVKMVFZENGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-[1-(1,4-dithiepan-6-yl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.302994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45578122
• LogD (pH = 7.4): 1.8265324
• Log P: 3.8086889
• 摩尔折射率: 119.3738 cm^3
• 极化性: 46.04098 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.51
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5