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

• ChemBase编号: 747533
• 分子式: C29H33N3O6
• 平均质量: 519.58882
• 单一同位素质量: 519.23693579
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCC2(O)CCCCC2)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2)NCC1(O)CCCCC1
• InChI: InChI=1S/C29H33N3O6/c33-26(30-17-29(36)11-2-1-3-12-29)20-9-13-31(14-10-20)22-6-4-5-21-25(22)28(35)32(27(21)34)16-19-7-8-23-24(15-19)38-18-37-23/h4-8,15,20,36H,1-3,9-14,16-18H2,(H,30,33)
• InChIKey: NZAFJTPKMLXGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(1-hydroxycyclohexyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(1-hydroxycyclohexyl)methyl]piperidine-4-carboxamide
• 别名: 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(1-hydroxycyclohexyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.337579
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.89551
• LogD (pH = 7.4): 2.8956294
• Log P: 2.8956308
• 摩尔折射率: 141.3165 cm^3
• 极化性: 53.528545 Å^3
• 极化表面积: 108.41 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: 6
• 质子供体: 2
• Log P: 3.8
• LOG S: -5.74
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 6