3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 733894
• 分子式: C21H27ClN2O2S
• 平均质量: 406.96928
• 单一同位素质量: 406.14817679
• SMILES: s1c(ccc1CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)Cl
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C21H27ClN2O2S/c1-15-12-17(26-2)6-8-19(15)23-21(25)10-5-16-4-3-11-24(13-16)14-18-7-9-20(22)27-18/h6-9,12,16H,3-5,10-11,13-14H2,1-2H3,(H,23,25)
• InChIKey: KFZFWBMZRBICPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[(5-chloro-2-thienyl)methyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7246723
• LogD (pH = 7.4): 4.486402
• Log P: 5.171851
• 摩尔折射率: 112.718 cm^3
• 极化性: 43.35057 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.42
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6