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

• ChemBase编号: 398282
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCC(=O)C)CC2OCCC2)CC1
• Canonical SMILES: CC(=O)CCC(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H36N2O3/c1-19(28)8-9-25(29)27(18-24-7-4-14-30-24)17-20-10-12-26(13-11-20)23-15-21-5-2-3-6-22(21)16-23/h2-3,5-6,20,23-24H,4,7-18H2,1H3
• InChIKey: RXYKDVBOPSZVLU-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}-4-oxo-N-(oxolan-2-ylmethyl)pentanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-4-oxo-N-(oxolan-2-ylmethyl)pentanamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-4-oxo-N-(tetrahydro-2-furanylmethyl)pentanamide

理论计算性质

JChem

• Acid pKa: 18.629372
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5223547
• LogD (pH = 7.4): 1.138148
• Log P: 2.590338
• 摩尔折射率: 119.5749 cm^3
• 极化性: 46.47485 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.49
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8