N-[(3-methoxyphenyl)methyl]-3-[1-(1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 769775
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)c1c[nH]cc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C21H27N3O3/c1-27-19-6-2-4-17(12-19)13-23-20(25)8-7-16-5-3-11-24(15-16)21(26)18-9-10-22-14-18/h2,4,6,9-10,12,14,16,22H,3,5,7-8,11,13,15H2,1H3,(H,23,25)
• InChIKey: CXTUPGXHWQBSEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-[1-(1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-[1-(1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-methoxybenzyl)-3-[1-(1H-pyrrol-3-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.629302
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.118892
• LogD (pH = 7.4): 2.1188922
• Log P: 2.1188922
• 摩尔折射率: 104.9643 cm^3
• 极化性: 40.038788 Å^3
• 极化表面积: 74.43 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: 3
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.35
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7