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

• ChemBase编号: 498097
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CC=C)CC=C)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: C=CCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCc1cccc(c1)OC)CC=C
• InChI: InChI=1S/C29H33N3O4/c1-4-15-30(16-5-2)27(33)22-10-8-17-31(20-22)25-13-7-12-24-26(25)29(35)32(28(24)34)18-14-21-9-6-11-23(19-21)36-3/h4-7,9,11-13,19,22H,1-2,8,10,14-18,20H2,3H3
• InChIKey: PYBHVUBCMIHCHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl}-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N,N-diallyl-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): 4.2124934
• LogD (pH = 7.4): 4.212533
• Log P: 4.2125335
• 摩尔折射率: 142.6398 cm^3
• 极化性: 53.157333 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.61
• LOG S: -5.33
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 9