N-methyl-2-(1-{[1-(2-methylphenyl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)acetamide

• ChemBase编号: 727180
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: n1(c(CN2CCC(CC(=O)NC)CC2)ccc1)c1c(C)cccc1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1cccn1c1ccccc1C
• InChI: InChI=1S/C20H27N3O/c1-16-6-3-4-8-19(16)23-11-5-7-18(23)15-22-12-9-17(10-13-22)14-20(24)21-2/h3-8,11,17H,9-10,12-15H2,1-2H3,(H,21,24)
• InChIKey: FCMGKVTYWGFOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-{[1-(2-methylphenyl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)acetamide
• IUPAC传统名: N-methyl-2-(1-{[1-(2-methylphenyl)pyrrol-2-yl]methyl}piperidin-4-yl)acetamide
• 别名: N-methyl-2-(1-{[1-(2-methylphenyl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.152508
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.12864587
• LogD (pH = 7.4): 1.8830749
• Log P: 2.9880292
• 摩尔折射率: 108.9477 cm^3
• 极化性: 38.6826 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.77
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5