N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)but-2-ynamide

• ChemBase编号: 515685
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)C#CC)CC2OCCC2)CC1
• Canonical SMILES: CC#CC(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H32N2O2/c1-2-6-24(27)26(18-23-9-5-14-28-23)17-19-10-12-25(13-11-19)22-15-20-7-3-4-8-21(20)16-22/h3-4,7-8,19,22-23H,5,9-18H2,1H3
• InChIKey: POTBHZRKAYHNEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)but-2-ynamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)but-2-ynamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-butynamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28641945
• LogD (pH = 7.4): 1.5525051
• Log P: 3.6775951
• 摩尔折射率: 113.7716 cm^3
• 极化性: 43.46751 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.52
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6