N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carboxamide

• ChemBase编号: 555336
• 分子式: C32H34N4O3
• 平均质量: 522.63736
• 单一同位素质量: 522.26309097
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCCC2=CCCCC2)CC1)Cc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cnc2c(c1)cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C32H34N4O3/c37-30(33-16-13-22-7-2-1-3-8-22)24-14-17-35(18-15-24)28-12-6-10-26-29(28)32(39)36(31(26)38)21-23-19-25-9-4-5-11-27(25)34-20-23/h4-7,9-12,19-20,24H,1-3,8,13-18,21H2,(H,33,37)
• InChIKey: XFTGRAFVDZNOLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]piperidine-4-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-1-[1,3-dioxo-2-(3-quinolinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.383308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.453171
• LogD (pH = 7.4): 4.472185
• Log P: 4.4724336
• 摩尔折射率: 153.5478 cm^3
• 极化性: 58.608036 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 5.13
• LOG S: -7.86
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7