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

• ChemBase编号: 355762
• 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)n(ccc1)C
• Canonical SMILES: COCCN(C(=O)c1cccn1C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H33N3O2/c1-25-11-6-10-23(25)24(28)27(13-14-29-2)18-19-7-5-12-26(17-19)22-15-20-8-3-4-9-21(20)16-22/h3-4,6,8-11,19,22H,5,7,12-18H2,1-2H3
• InChIKey: CKBKSLDPHADYSX-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)-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29759067
• LogD (pH = 7.4): 0.98123986
• Log P: 3.0895774
• 摩尔折射率: 118.024 cm^3
• 极化性: 44.933563 Å^3
• 极化表面积: 37.71 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: 0
• Log P: 2.16
• LOG S: -3.93
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 7