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

• ChemBase编号: 315459
• 分子式: C30H35N3O5
• 平均质量: 517.616
• 单一同位素质量: 517.25767124
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCC2CCCCC2)CC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1COc2c(O1)cccc2)NCC1CCCCC1
• InChI: InChI=1S/C30H35N3O5/c34-28(31-17-20-7-2-1-3-8-20)21-13-15-32(16-14-21)24-10-6-9-23-27(24)30(36)33(29(23)35)18-22-19-37-25-11-4-5-12-26(25)38-22/h4-6,9-12,20-22H,1-3,7-8,13-19H2,(H,31,34)
• InChIKey: MABQVPASQXWBLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.364013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.003769
• LogD (pH = 7.4): 4.003889
• Log P: 4.003891
• 摩尔折射率: 144.2025 cm^3
• 极化性: 54.726166 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.19
• LOG S: -7.03
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6