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

• ChemBase编号: 346333
• 分子式: C28H37N5O3
• 平均质量: 491.62508
• 单一同位素质量: 491.28964007
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2C(CC)CCCC2)CCC1)CCn1nc(cc1C)C
• Canonical SMILES: CCC1CCCCN1C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C28H37N5O3/c1-4-22-10-5-6-14-31(22)26(34)21-9-8-13-30(18-21)24-12-7-11-23-25(24)28(36)32(27(23)35)15-16-33-20(3)17-19(2)29-33/h7,11-12,17,21-22H,4-6,8-10,13-16,18H2,1-3H3
• InChIKey: QZPZALPYMJMHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-{3-[(2-ethyl-1-piperidinyl)carbonyl]-1-piperidinyl}-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): 3.2415278
• LogD (pH = 7.4): 3.2445085
• Log P: 3.2445467
• 摩尔折射率: 152.302 cm^3
• 极化性: 52.585083 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.43
• LOG S: -6.79
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5