4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 381375
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCCCC2)CCC1)CCn1nc(cc1C)C
• Canonical SMILES: O=C(N1CCCCCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C27H35N5O3/c1-19-17-20(2)32(28-19)16-15-31-26(34)22-10-7-11-23(24(22)27(31)35)30-14-8-9-21(18-30)25(33)29-12-5-3-4-6-13-29/h7,10-11,17,21H,3-6,8-9,12-16,18H2,1-2H3
• InChIKey: TUINDGWMSVWQFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[3-(1-azepanylcarbonyl)-1-piperidinyl]-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.747
• LogD (pH = 7.4): 2.7499797
• Log P: 2.750018
• 摩尔折射率: 147.9602 cm^3
• 极化性: 50.74769 Å^3
• 极化表面积: 78.75 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: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -5.73
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5