1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 371233
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCC2OCCC2)CC1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCCC1)NCC1CCCO1
• InChI: InChI=1S/C26H35N3O4/c30-24(27-16-20-8-5-15-33-20)19-11-13-28(14-12-19)22-10-4-9-21-23(22)26(32)29(25(21)31)17-18-6-2-1-3-7-18/h4,9-10,18-20H,1-3,5-8,11-17H2,(H,27,30)
• InChIKey: WKYREVNMCIFZMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(tetrahydro-2-furanylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.094718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0477366
• LogD (pH = 7.4): 3.0478578
• Log P: 3.0478594
• 摩尔折射率: 127.7406 cm^3
• 极化性: 48.15477 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.59
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6