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

• ChemBase编号: 839737
• 分子式: C26H42N4O2
• 平均质量: 442.63728
• 单一同位素质量: 442.3307766
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCN2OCCC2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN(C(=O)CCN1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H42N4O2/c1-27(2)12-5-13-29(26(31)11-17-30-14-6-18-32-30)21-22-9-15-28(16-10-22)25-19-23-7-3-4-8-24(23)20-25/h3-4,7-8,22,25H,5-6,9-21H2,1-2H3
• InChIKey: FRSBVTYTCUYCNC-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-[3-(dimethylamino)propyl]-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-3-(2-isoxazolidinyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.989188
• LogD (pH = 7.4): -2.2914975
• Log P: 1.7258759
• 摩尔折射率: 131.7373 cm^3
• 极化性: 51.305874 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -0.95
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 9