(2Z)-2-fluoro-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-phenylprop-2-en-1-one

• ChemBase编号: 548058
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: N1(C(=O)/C(=C/c2ccccc2)/F)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C25H30FN3O2/c1-31-24-12-6-5-11-23(24)28-16-14-27(15-17-28)21-10-7-13-29(19-21)25(30)22(26)18-20-8-3-2-4-9-20/h2-6,8-9,11-12,18,21H,7,10,13-17,19H2,1H3/b22-18-
• InChIKey: JGGJMODYEXYZLH-PYCFMQQDSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-fluoro-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-phenylprop-2-en-1-one
• IUPAC传统名: (2Z)-2-fluoro-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-phenylprop-2-en-1-one
• 别名: 1-{1-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-3-piperidinyl}-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1055837
• LogD (pH = 7.4): 3.571517
• Log P: 3.768883
• 摩尔折射率: 123.1205 cm^3
• 极化性: 46.473217 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.39
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4