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

• ChemBase编号: 567017
• 分子式: C27H32N2O2
• 平均质量: 416.55518
• 单一同位素质量: 416.24637827
• SMILES: C(#Cc1ccccc1)C(=O)N(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(C(=O)C#Cc1ccccc1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H32N2O2/c1-31-17-16-29(27(30)14-13-22-8-3-2-4-9-22)21-23-10-7-15-28(20-23)26-18-24-11-5-6-12-25(24)19-26/h2-6,8-9,11-12,23,26H,7,10,15-21H2,1H3
• InChIKey: QYWXOMZBDOIARL-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-phenylprop-2-ynamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-3-phenylprop-2-ynamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)-3-phenyl-2-propynamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0428003
• LogD (pH = 7.4): 2.4322047
• Log P: 4.387391
• 摩尔折射率: 123.6251 cm^3
• 极化性: 48.271687 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.12
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7