1-{1,3-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 437955
• 分子式: C30H37N3O6
• 平均质量: 535.63128
• 单一同位素质量: 535.26823592
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CC(=C)C)CC)CCC1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cc(OC)c(c(c1)OC)OC)CC(=C)C
• InChI: InChI=1S/C30H37N3O6/c1-7-31(16-19(2)3)28(34)21-10-9-13-32(18-21)23-12-8-11-22-26(23)30(36)33(29(22)35)17-20-14-24(37-4)27(39-6)25(15-20)38-5/h8,11-12,14-15,21H,2,7,9-10,13,16-18H2,1,3-6H3
• InChIKey: JHAUPQIGGMTPEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,3-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1,3-dioxo-2-[(3,4,5-trimethoxyphenyl)methyl]isoindol-4-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide
• 别名: 1-[1,3-dioxo-2-(3,4,5-trimethoxybenzyl)-2,3-dihydro-1H-isoindol-4-yl]-N-ethyl-N-(2-methyl-2-propen-1-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.4774096
• LogD (pH = 7.4): 3.4774485
• Log P: 3.477449
• 摩尔折射率: 150.6791 cm^3
• 极化性: 56.618412 Å^3
• 极化表面积: 88.62 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: 6
• 质子供体: 0
• Log P: 4.81
• LOG S: -3.99
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 6