N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 787977
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(C(=O)N(CC2CN(C3Cc4c(C3)cccc4)CCC2)CCOC)c([nH]cc1)C
• Canonical SMILES: COCCN(C(=O)c1cc[nH]c1C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H33N3O2/c1-18-23(9-10-25-18)24(28)27(12-13-29-2)17-19-6-5-11-26(16-19)22-14-20-7-3-4-8-21(20)15-22/h3-4,7-10,19,22,25H,5-6,11-17H2,1-2H3
• InChIKey: FHUWEKJLKJSHEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-methyl-1H-pyrrole-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-methyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.017575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23131482
• LogD (pH = 7.4): 1.0783811
• Log P: 3.1454616
• 摩尔折射率: 118.3995 cm^3
• 极化性: 44.9369 Å^3
• 极化表面积: 48.57 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: 1
• Log P: 2.53
• LOG S: -4.24
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7