N-benzyl-N-(2-hydroxyethyl)-1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide

• ChemBase编号: 381077
• 分子式: C32H35N3O5
• 平均质量: 541.6374
• 单一同位素质量: 541.25767124
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ccccc2)CCO)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCc1cccc(c1)OC)Cc1ccccc1
• InChI: InChI=1S/C32H35N3O5/c1-40-26-12-5-10-23(20-26)15-17-35-31(38)27-13-6-14-28(29(27)32(35)39)33-16-7-11-25(22-33)30(37)34(18-19-36)21-24-8-3-2-4-9-24/h2-6,8-10,12-14,20,25,36H,7,11,15-19,21-22H2,1H3
• InChIKey: NSIYHCCVNUYSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(2-hydroxyethyl)-1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-N-(2-hydroxyethyl)-1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carboxamide
• 别名: N-benzyl-N-(2-hydroxyethyl)-1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573557
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7843657
• LogD (pH = 7.4): 3.7844043
• Log P: 3.7844048
• 摩尔折射率: 155.2193 cm^3
• 极化性: 58.33157 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.53
• LOG S: -6.47
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 9