N-methyl-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 750856
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CCc2ccccc2)C)CC1)Cc1nonc1C
• Canonical SMILES: O=C(N(CCc1ccccc1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nonc1C
• InChI: InChI=1S/C27H29N5O4/c1-18-22(29-36-28-18)17-32-26(34)21-9-6-10-23(24(21)27(32)35)31-15-12-20(13-16-31)25(33)30(2)14-11-19-7-4-3-5-8-19/h3-10,20H,11-17H2,1-2H3
• InChIKey: PRTRNSKICWFGOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: N-methyl-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: N-methyl-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(2-phenylethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2778375
• LogD (pH = 7.4): 2.2779565
• Log P: 2.277958
• 摩尔折射率: 137.0577 cm^3
• 极化性: 50.26741 Å^3
• 极化表面积: 99.85 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: 6
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.88
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 7