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

• ChemBase编号: 555692
• 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)cccc2N1CC(C(=O)N(C2CCCCC2)C)CCC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(N(C1CCCCC1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C30H35N3O5/c1-31(21-10-3-2-4-11-21)28(34)20-9-8-16-32(17-20)24-13-7-12-23-27(24)30(36)33(29(23)35)18-22-19-37-25-14-5-6-15-26(25)38-22/h5-7,12-15,20-22H,2-4,8-11,16-19H2,1H3
• InChIKey: HMVRHWDARQNWCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.068422
• LogD (pH = 7.4): 4.068461
• Log P: 4.0684614
• 摩尔折射率: 144.2144 cm^3
• 极化性: 54.72614 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.84
• LOG S: -6.08
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5