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

• ChemBase编号: 554325
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCc1ccccc1)C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C25H31N3O2/c1-26(22-11-7-15-27(19-22)16-13-20-8-3-2-4-9-20)24(29)14-17-28-18-21-10-5-6-12-23(21)25(28)30/h2-6,8-10,12,22H,7,11,13-19H2,1H3
• InChIKey: PWCFBMZKSNMTAQ-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-(2-phenylethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-3-(1-oxo-3H-isoindol-2-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• 别名: N-methyl-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[1-(2-phenylethyl)-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): -0.11794389
• LogD (pH = 7.4): 1.6000701
• Log P: 2.8752146
• 摩尔折射率: 120.4819 cm^3
• 极化性: 46.054153 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -3.56
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7