{1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 709749
• 分子式: C19H24FNO2
• 平均质量: 317.3977632
• 单一同位素质量: 317.17910723
• SMILES: C1(C(=O)N2CC(CC=C)(CO)CCC2)(CC1)c1c(F)cccc1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C19H24FNO2/c1-2-8-18(14-22)9-5-12-21(13-18)17(23)19(10-11-19)15-6-3-4-7-16(15)20/h2-4,6-7,22H,1,5,8-14H2
• InChIKey: YSURJYIHTANQSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: (3-allyl-1-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.06069
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.927098
• LogD (pH = 7.4): 2.9270983
• Log P: 2.9270983
• 摩尔折射率: 88.5034 cm^3
• 极化性: 34.050472 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.89
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5