N-benzyl-1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 323549
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ccccc2)C)CCC1)C1CC1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CC1
• InChI: InChI=1S/C25H27N3O3/c1-26(15-17-7-3-2-4-8-17)23(29)18-9-6-14-27(16-18)21-11-5-10-20-22(21)25(31)28(24(20)30)19-12-13-19/h2-5,7-8,10-11,18-19H,6,9,12-16H2,1H3
• InChIKey: KZVLJXYNIOVYBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-(2-cyclopropyl-1,3-dioxoisoindol-4-yl)-N-methylpiperidine-3-carboxamide
• 别名: N-benzyl-1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0845697
• LogD (pH = 7.4): 3.0846078
• Log P: 3.0846083
• 摩尔折射率: 120.3074 cm^3
• 极化性: 44.871098 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.85
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5