N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase编号: 595423
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(C(=O)CCN1Cc2c(C1=O)cccc2)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C25H38N4O2/c1-3-27(18-20-8-15-28(16-9-20)22-10-13-26(2)14-11-22)24(30)12-17-29-19-21-6-4-5-7-23(21)25(29)31/h4-7,20,22H,3,8-19H2,1-2H3
• InChIKey: KJGBGHUTICZXKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3-(1-oxo-3H-isoindol-2-yl)propanamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.29694
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8358743
• LogD (pH = 7.4): -1.5094342
• Log P: 1.2488921
• 摩尔折射率: 126.3528 cm^3
• 极化性: 48.37991 Å^3
• 极化表面积: 47.1 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.92
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6