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

• ChemBase编号: 680303
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C26H33N3O2/c1-27(25(30)15-18-29-19-22-12-5-6-14-24(22)26(29)31)23-13-8-17-28(20-23)16-7-11-21-9-3-2-4-10-21/h2-6,9-10,12,14,23H,7-8,11,13,15-20H2,1H3
• InChIKey: XOBGPSQLSVWLLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.296938
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19321506
• LogD (pH = 7.4): 1.8448738
• Log P: 3.3197832
• 摩尔折射率: 125.0829 cm^3
• 极化性: 47.89861 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.03
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8