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

• ChemBase编号: 344566
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(c1n(ccc1)C)N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1cccn1C
• InChI: InChI=1S/C22H29N3O3/c1-16-14-18(28-3)9-10-19(16)23-21(26)11-8-17-6-4-13-25(15-17)22(27)20-7-5-12-24(20)2/h5,7,9-10,12,14,17H,4,6,8,11,13,15H2,1-3H3,(H,23,26)
• InChIKey: MJVNUZWCRZFZPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.069086
• LogD (pH = 7.4): 3.069086
• Log P: 3.069086
• 摩尔折射率: 111.7255 cm^3
• 极化性: 41.713673 Å^3
• 极化表面积: 63.57 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: 1.52
• LOG S: -3.29
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6