4-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}butan-1-ol

• ChemBase编号: 584468
• 分子式: C17H26FNO
• 平均质量: 279.3928432
• 单一同位素质量: 279.19984268
• SMILES: N1(CC(CCc2c(F)cccc2)CCC1)CCCCO
• Canonical SMILES: OCCCCN1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C17H26FNO/c18-17-8-2-1-7-16(17)10-9-15-6-5-12-19(14-15)11-3-4-13-20/h1-2,7-8,15,20H,3-6,9-14H2
• InChIKey: PQLDVNRUYMCKIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}butan-1-ol
• IUPAC传统名: 4-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}butan-1-ol
• 别名: 4-{3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}-1-butanol

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.972566
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.027894035
• LogD (pH = 7.4): 1.1338792
• Log P: 3.458372
• 摩尔折射率: 81.9174 cm^3
• 极化性: 31.575212 Å^3
• 极化表面积: 23.47 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1
• Log P: 3.74
• LOG S: -3.42
• 极化表面积: 23.47 Å^2