1-{1,3-dioxo-2-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-[(1-hydroxycyclohexyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 629421
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCC2(O)CCCCC2)CC1)CCn1nccc1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1cccn1)NCC1(O)CCCCC1
• InChI: InChI=1S/C26H33N5O4/c32-23(27-18-26(35)10-2-1-3-11-26)19-8-14-29(15-9-19)21-7-4-6-20-22(21)25(34)31(24(20)33)17-16-30-13-5-12-28-30/h4-7,12-13,19,35H,1-3,8-11,14-18H2,(H,27,32)
• InChIKey: UHOYQZLPQIVWFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.337633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7772502
• LogD (pH = 7.4): 1.777502
• Log P: 1.7775053
• 摩尔折射率: 143.9294 cm^3
• 极化性: 49.71236 Å^3
• 极化表面积: 107.77 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: 2
• Log P: 2.45
• LOG S: -6.19
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 7