1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-3-hydroxypropan-1-one

• ChemBase编号: 334525
• 分子式: C16H22FNO2
• 平均质量: 279.3497832
• 单一同位素质量: 279.16345717
• SMILES: N1(C(=O)CCO)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: OCCC(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C16H22FNO2/c17-15-7-5-13(6-8-15)3-4-14-2-1-10-18(12-14)16(20)9-11-19/h5-8,14,19H,1-4,9-12H2
• InChIKey: MFBGCVGWKUCKPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-3-hydroxypropan-1-one
• IUPAC传统名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-3-hydroxypropan-1-one
• 别名: 3-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-3-oxo-1-propanol

理论计算性质

JChem

• Acid pKa: 15.771118
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2178106
• LogD (pH = 7.4): 2.2178106
• Log P: 2.2178106
• 摩尔折射率: 76.7879 cm^3
• 极化性: 29.433802 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: 2.62
• LOG S: -3.48
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5