5-acetyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 603505
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C22H29N3O3/c1-14-20(15(2)23-21(14)16(3)26)22(27)24-18-8-6-10-25(13-18)12-17-7-5-9-19(11-17)28-4/h5,7,9,11,18,23H,6,8,10,12-13H2,1-4H3,(H,24,27)
• InChIKey: XQQFKXQDTGWMLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-[1-(3-methoxybenzyl)-3-piperidinyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.5096035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.94090843
• LogD (pH = 7.4): 2.2460423
• Log P: 2.3690886
• 摩尔折射率: 111.5692 cm^3
• 极化性: 42.096985 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: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.42
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5