2-(1-methyl-1H-pyrrol-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase编号: 379706
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: n1(cc(cc1)CC(=O)NC1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(Cc1ccn(c1)C)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-22-12-9-18(15-22)14-20(24)21-19-8-5-11-23(16-19)13-10-17-6-3-2-4-7-17/h2-4,6-7,9,12,15,19H,5,8,10-11,13-14,16H2,1H3,(H,21,24)
• InChIKey: XJPIJJGCUBWIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(1-methylpyrrol-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• 别名: 2-(1-methyl-1H-pyrrol-3-yl)-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.95505
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.03051968
• LogD (pH = 7.4): 1.7239532
• Log P: 2.8286312
• 摩尔折射率: 98.3379 cm^3
• 极化性: 37.90616 Å^3
• 极化表面积: 37.27 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: 2.87
• LOG S: -4.03
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 6