(2Z)-2-fluoro-1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-en-1-one

• ChemBase编号: 546031
• 分子式: C23H26FNO3
• 平均质量: 383.4558432
• 单一同位素质量: 383.18967192
• SMILES: C(=O)(/C(=C/c1ccccc1)/F)N1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C23H26FNO3/c24-21(17-19-7-3-1-4-8-19)22(27)25-14-11-23(18-26,12-15-25)13-16-28-20-9-5-2-6-10-20/h1-10,17,26H,11-16,18H2/b21-17-
• InChIKey: FIVOMTUAWNENOH-FXBPSFAMSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-fluoro-1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
• IUPAC传统名: (2Z)-2-fluoro-1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
• 别名: [1-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2028081
• LogD (pH = 7.4): 3.2028081
• Log P: 3.2028081
• 摩尔折射率: 108.6084 cm^3
• 极化性: 41.473522 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.0
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7