N-[(3-methoxyphenyl)methyl]-3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 726174
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)c([nH]cc1)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C22H29N3O3/c1-16-20(10-11-23-16)22(27)25-12-4-6-17(15-25)8-9-21(26)24-14-18-5-3-7-19(13-18)28-2/h3,5,7,10-11,13,17,23H,4,6,8-9,12,14-15H2,1-2H3,(H,24,26)
• InChIKey: MPROXXIHGQKXBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-methoxybenzyl)-3-{1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.854734
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3184533
• LogD (pH = 7.4): 2.3184536
• Log P: 2.3184536
• 摩尔折射率: 110.114 cm^3
• 极化性: 41.801792 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: 0.99
• LOG S: -2.84
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7