N-(5-chloro-2-methoxyphenyl)-3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 330703
• 分子式: C21H27ClN2O2S
• 平均质量: 406.96928
• 单一同位素质量: 406.14817679
• SMILES: s1c(ccc1C)CN1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)Cc1ccc(s1)C)Cl
• InChI: InChI=1S/C21H27ClN2O2S/c1-15-5-8-18(27-15)14-24-11-3-4-16(13-24)6-10-21(25)23-19-12-17(22)7-9-20(19)26-2/h5,7-9,12,16H,3-4,6,10-11,13-14H2,1-2H3,(H,23,25)
• InChIKey: HLPBEDGJJBVCHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.302827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8393762
• LogD (pH = 7.4): 3.3135555
• Log P: 5.1382947
• 摩尔折射率: 113.5732 cm^3
• 极化性: 43.287098 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: 4.7
• LOG S: -5.52
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6