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

• ChemBase编号: 498331
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CC)CC2OCCC2)CC1
• Canonical SMILES: CCC(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H34N2O2/c1-2-23(26)25(17-22-8-5-13-27-22)16-18-9-11-24(12-10-18)21-14-19-6-3-4-7-20(19)15-21/h3-4,6-7,18,21-22H,2,5,8-17H2,1H3
• InChIKey: QBYDRNUVHINYJM-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)propanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.25479048
• LogD (pH = 7.4): 1.0112952
• Log P: 3.1363854
• 摩尔折射率: 109.7574 cm^3
• 极化性: 42.724068 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: 2.93
• LOG S: -4.4
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6