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

• ChemBase编号: 588824
• 分子式: C26H38N2O2
• 平均质量: 410.59212
• 单一同位素质量: 410.29332847
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)/C=C/C(C)C)CC2OCCC2)CC1
• Canonical SMILES: CC(/C=C/C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H38N2O2/c1-20(2)9-10-26(29)28(19-25-8-5-15-30-25)18-21-11-13-27(14-12-21)24-16-22-6-3-4-7-23(22)17-24/h3-4,6-7,9-10,20-21,24-25H,5,8,11-19H2,1-2H3/b10-9+
• InChIKey: FTLOXCSPZRVJJI-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9191877
• LogD (pH = 7.4): 2.185275
• Log P: 4.310365
• 摩尔折射率: 124.6013 cm^3
• 极化性: 48.017918 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: 4.74
• LOG S: -5.78
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6