1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 363999
• 分子式: C30H37N3O5
• 平均质量: 519.63188
• 单一同位素质量: 519.2733213
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCc2cc(cc(c2)OC)OC)CC1)CC1CCCCC1
• Canonical SMILES: COc1cc(CNC(=O)C2CCN(CC2)c2cccc3c2C(=O)N(C3=O)CC2CCCCC2)cc(c1)OC
• InChI: InChI=1S/C30H37N3O5/c1-37-23-15-21(16-24(17-23)38-2)18-31-28(34)22-11-13-32(14-12-22)26-10-6-9-25-27(26)30(36)33(29(25)35)19-20-7-4-3-5-8-20/h6,9-10,15-17,20,22H,3-5,7-8,11-14,18-19H2,1-2H3,(H,31,34)
• InChIKey: FKLKFADWKBEGTK-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-[(3,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]piperidine-4-carboxamide
• 别名: 1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(3,5-dimethoxybenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.869063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.038278
• LogD (pH = 7.4): 4.038399
• Log P: 4.038401
• 摩尔折射率: 147.0249 cm^3
• 极化性: 55.443188 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.46
• LOG S: -6.88
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6