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

• ChemBase编号: 570199
• 分子式: C30H28ClN3O5
• 平均质量: 546.01342
• 单一同位素质量: 545.17174869
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCCc2cc(Cl)ccc2)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C30H28ClN3O5/c31-22-4-1-3-19(15-22)9-12-32-28(35)21-10-13-33(14-11-21)24-6-2-5-23-27(24)30(37)34(29(23)36)17-20-7-8-25-26(16-20)39-18-38-25/h1-8,15-16,21H,9-14,17-18H2,(H,32,35)
• InChIKey: DLHSNAAUPFJEMX-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-[2-(3-chlorophenyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(3-chlorophenyl)ethyl]piperidine-4-carboxamide
• 别名: 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-(3-chlorophenyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.662523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.4797516
• LogD (pH = 7.4): 4.4798713
• Log P: 4.4798727
• 摩尔折射率: 148.2928 cm^3
• 极化性: 55.87422 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.92
• LOG S: -7.03
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7