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

• ChemBase编号: 483746
• 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/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C25H30F2N2O2/c1-31-24-9-3-2-7-21(24)8-5-15-29-14-4-6-19(18-29)11-13-25(30)28-17-20-10-12-22(26)23(27)16-20/h2-3,5,7-10,12,16,19H,4,6,11,13-15,17-18H2,1H3,(H,28,30)/b8-5+
• InChIKey: VZZRFQKHVRKRIW-VMPITWQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.350443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8427786
• LogD (pH = 7.4): 3.6133752
• Log P: 4.577732
• 摩尔折射率: 120.6278 cm^3
• 极化性: 45.68162 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: -5.72
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8