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

• ChemBase编号: 358229
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: C(=O)(N(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H34N2O2/c1-20-7-5-11-24(15-20)26(29)28(13-14-30-2)19-21-8-6-12-27(18-21)25-16-22-9-3-4-10-23(22)17-25/h3-5,7,9-11,15,21,25H,6,8,12-14,16-19H2,1-2H3
• InChIKey: AYFOAZNGEKPFOR-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)-3-methylbenzamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-3-methylbenzamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)-3-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0031174
• LogD (pH = 7.4): 2.3141024
• Log P: 4.3794374
• 摩尔折射率: 123.5322 cm^3
• 极化性: 47.23842 Å^3
• 极化表面积: 32.78 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: 3.83
• LOG S: -4.84
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6