{3-[(4-fluorophenyl)methyl]-1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 367843
• 分子式: C25H28FNO2
• 平均质量: 393.4937232
• 单一同位素质量: 393.21040736
• SMILES: c1(c2c(ccc1OC)cccc2)CN1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c(OC)ccc2c1cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H28FNO2/c1-29-24-12-9-20-5-2-3-6-22(20)23(24)16-27-14-4-13-25(17-27,18-28)15-19-7-10-21(26)11-8-19/h2-3,5-12,28H,4,13-18H2,1H3
• InChIKey: UOBFREPWEUFOEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-(4-fluorobenzyl)-1-[(2-methoxy-1-naphthyl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5404806
• LogD (pH = 7.4): 3.0941992
• Log P: 4.7800913
• 摩尔折射率: 115.2129 cm^3
• 极化性: 45.686005 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.87
• LOG S: -4.17
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5