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

• ChemBase编号: 643294
• 分子式: C26H33FN2O3
• 平均质量: 440.5502232
• 单一同位素质量: 440.24752115
• SMILES: c1(c(cc(cc1)OC)OC)CNC(=O)CCC1CN(C/C=C/c2ccc(F)cc2)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C26H33FN2O3/c1-31-24-13-10-22(25(17-24)32-2)18-28-26(30)14-9-21-6-4-16-29(19-21)15-3-5-20-7-11-23(27)12-8-20/h3,5,7-8,10-13,17,21H,4,6,9,14-16,18-19H2,1-2H3,(H,28,30)/b5-3+
• InChIKey: CNHVINHEHSSBOY-HWKANZROSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.531833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4009032
• LogD (pH = 7.4): 3.1519213
• Log P: 4.2773585
• 摩尔折射率: 126.8746 cm^3
• 极化性: 48.539978 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: 4.51
• LOG S: -5.21
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8