N-(3-chloro-4-methoxyphenyl)-3-{1-[(5-cyano-1H-pyrrol-3-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 821046
• 分子式: C21H25ClN4O2
• 平均质量: 400.9018
• 单一同位素质量: 400.16660374
• SMILES: c1(cc([nH]c1)C#N)CN1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)Cc1c[nH]c(c1)C#N
• InChI: InChI=1S/C21H25ClN4O2/c1-28-20-6-5-17(10-19(20)22)25-21(27)7-4-15-3-2-8-26(13-15)14-16-9-18(11-23)24-12-16/h5-6,9-10,12,15,24H,2-4,7-8,13-14H2,1H3,(H,25,27)
• InChIKey: NORQPWLOOLWXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(5-cyano-1H-pyrrol-3-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(5-cyano-1H-pyrrol-3-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(5-cyano-1H-pyrrol-3-yl)methyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.481397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6228894
• LogD (pH = 7.4): 2.3850965
• Log P: 3.4355338
• 摩尔折射率: 111.9849 cm^3
• 极化性: 42.442226 Å^3
• 极化表面积: 81.15 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: 2
• Log P: 3.34
• LOG S: -5.24
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 7