3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide

• ChemBase编号: 569990
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: N1(C(=O)CC2=CCCCC2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C25H36N2O4/c1-30-22-12-11-21(23(16-22)31-2)17-26-24(28)13-10-20-9-6-14-27(18-20)25(29)15-19-7-4-3-5-8-19/h7,11-12,16,20H,3-6,8-10,13-15,17-18H2,1-2H3,(H,26,28)
• InChIKey: YTWFZNXCYCLGIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• 别名: 3-[1-(1-cyclohexen-1-ylacetyl)-3-piperidinyl]-N-(2,4-dimethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.319425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9236856
• LogD (pH = 7.4): 2.9236865
• Log P: 2.9236865
• 摩尔折射率: 122.6255 cm^3
• 极化性: 47.385693 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.07
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7