N-(4-methoxy-2-methylphenyl)-3-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 732539
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2[nH]ccc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C21H27N3O3/c1-15-13-17(27-2)8-9-18(15)23-20(25)10-7-16-5-4-12-24(14-16)21(26)19-6-3-11-22-19/h3,6,8-9,11,13,16,22H,4-5,7,10,12,14H2,1-2H3,(H,23,25)
• InChIKey: PDPXMSNQWLGFFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-[1-(1H-pyrrol-2-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.735471
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8454099
• LogD (pH = 7.4): 2.8454099
• Log P: 2.84541
• 摩尔折射率: 106.8288 cm^3
• 极化性: 39.95465 Å^3
• 极化表面积: 74.43 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: 2
• Log P: 1.06
• LOG S: -2.8
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6