3,5-dimethoxy-N-{[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 476916
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)N2CC(CNC(=O)c3cc(cc(c3)OC)OC)CCC2)c([nH]cc1)C
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C21H27N3O4/c1-14-19(6-7-22-14)21(26)24-8-4-5-15(13-24)12-23-20(25)16-9-17(27-2)11-18(10-16)28-3/h6-7,9-11,15,22H,4-5,8,12-13H2,1-3H3,(H,23,25)
• InChIKey: CNBDKWRAROIBKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-{[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 3,5-dimethoxy-N-{[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}benzamide
• 别名: 3,5-dimethoxy-N-({1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.156003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6216972
• LogD (pH = 7.4): 1.6216974
• Log P: 1.6216974
• 摩尔折射率: 107.98 cm^3
• 极化性: 40.44506 Å^3
• 极化表面积: 83.66 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: -0.05
• LOG S: -3.28
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 6