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

• ChemBase编号: 643632
• 分子式: C25H30F2N2O2
• 平均质量: 428.5147064
• 单一同位素质量: 428.22753465
• SMILES: N1(CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C25H30F2N2O2/c1-31-22-10-6-19(7-11-22)4-2-14-29-15-3-5-20(18-29)9-13-25(30)28-17-21-8-12-23(26)24(27)16-21/h2,4,6-8,10-12,16,20H,3,5,9,13-15,17-18H2,1H3,(H,28,30)/b4-2+
• InChIKey: BQBHEZRIGXRIAU-DUXPYHPUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.387675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6461562
• LogD (pH = 7.4): 3.3838487
• Log P: 4.577732
• 摩尔折射率: 120.6278 cm^3
• 极化性: 45.679375 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.58
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8