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

• ChemBase编号: 771940
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CC)CC)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCc1cccc(c1)OC)CC
• InChI: InChI=1S/C27H33N3O4/c1-4-28(5-2)25(31)20-10-8-15-29(18-20)23-13-7-12-22-24(23)27(33)30(26(22)32)16-14-19-9-6-11-21(17-19)34-3/h6-7,9,11-13,17,20H,4-5,8,10,14-16,18H2,1-3H3
• InChIKey: ZCCHNVWWSDREHY-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4636104
• LogD (pH = 7.4): 3.463649
• Log P: 3.4636495
• 摩尔折射率: 133.8116 cm^3
• 极化性: 49.963245 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.12
• LOG S: -4.94
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5