1-{2-[2-(3-chlorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(furan-2-ylmethyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 336123
• 分子式: C28H28ClN3O4
• 平均质量: 505.99262
• 单一同位素质量: 505.17683407
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2occc2)C)CC1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C28H28ClN3O4/c1-30(18-22-7-4-16-36-22)26(33)20-11-13-31(14-12-20)24-9-3-8-23-25(24)28(35)32(27(23)34)15-10-19-5-2-6-21(29)17-19/h2-9,16-17,20H,10-15,18H2,1H3
• InChIKey: OBCFAEUMMSTICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-chlorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(furan-2-ylmethyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-{2-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-4-yl}-N-(furan-2-ylmethyl)-N-methylpiperidine-4-carboxamide
• 别名: 1-{2-[2-(3-chlorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(2-furylmethyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.140439
• LogD (pH = 7.4): 4.14056
• Log P: 4.140562
• 摩尔折射率: 139.8135 cm^3
• 极化性: 52.109932 Å^3
• 极化表面积: 74.07 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: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -6.37
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 7