ethyl 1-(1-{1,3-dioxo-2-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 462452
• 分子式: C29H37N5O5
• 平均质量: 535.63458
• 单一同位素质量: 535.27946931
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CC(C(=O)OCC)CCC2)CC1)Cc1c(n(nc1C)C)C
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C29H37N5O5/c1-5-39-29(38)21-8-7-13-33(16-21)26(35)20-11-14-32(15-12-20)24-10-6-9-22-25(24)28(37)34(27(22)36)17-23-18(2)30-31(4)19(23)3/h6,9-10,20-21H,5,7-8,11-17H2,1-4H3
• InChIKey: FXSNUXORUIPKPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-{1,3-dioxo-2-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-{1,3-dioxo-2-[(trimethylpyrazol-4-yl)methyl]isoindol-4-yl}piperidine-4-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(1-{1,3-dioxo-2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-4-piperidinyl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9514685
• LogD (pH = 7.4): 1.9536204
• Log P: 1.9536479
• 摩尔折射率: 159.6404 cm^3
• 极化性: 55.15821 Å^3
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.71
• LOG S: -6.53
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 5