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

• ChemBase编号: 665182
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: c1(c(cc(cc1)OC)OC)CNC(=O)CCC1CN(C/C=C/C(C)C)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C/C=C/C(C)C
• InChI: InChI=1S/C23H36N2O3/c1-18(2)7-5-13-25-14-6-8-19(17-25)9-12-23(26)24-16-20-10-11-21(27-3)15-22(20)28-4/h5,7,10-11,15,18-19H,6,8-9,12-14,16-17H2,1-4H3,(H,24,26)/b7-5+
• InChIKey: OOXBZZCCWFNLJF-FNORWQNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.51628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4885637
• LogD (pH = 7.4): 2.115599
• Log P: 3.6497407
• 摩尔折射率: 115.7128 cm^3
• 极化性: 44.75236 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 4.22
• LOG S: -4.24
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7