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

• ChemBase编号: 349167
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C22H32N4O2/c1-24-12-8-19(9-13-24)25-11-4-6-18(16-25)23-21(27)10-14-26-15-17-5-2-3-7-20(17)22(26)28/h2-3,5,7,18-19H,4,6,8-16H2,1H3,(H,23,27)
• InChIKey: LZKIFZJBPZACEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.128246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.148548
• LogD (pH = 7.4): -1.4942284
• Log P: 0.66521025
• 摩尔折射率: 111.6687 cm^3
• 极化性: 42.854 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.33
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5