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

• ChemBase编号: 472562
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N(C(=O)C(=O)C)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CC(=O)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H32N2O3/c1-17(26)23(27)25(16-22-7-4-12-28-22)15-18-8-10-24(11-9-18)21-13-19-5-2-3-6-20(19)14-21/h2-3,5-6,18,21-22H,4,7-16H2,1H3
• InChIKey: DYPHFLYRLDSVIU-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}-2-oxo-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-oxo-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-oxo-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 18.732145
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3876229
• LogD (pH = 7.4): 1.2728795
• Log P: 2.7250693
• 摩尔折射率: 110.4765 cm^3
• 极化性: 42.79154 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.7
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6