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

• ChemBase编号: 679996
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: C(=O)(N1CC(Cc2ccc(F)cc2)(CO)CCC1)c1c(nccc1)OC
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccnc1OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O3/c1-26-18-17(4-2-10-22-18)19(25)23-11-3-9-20(13-23,14-24)12-15-5-7-16(21)8-6-15/h2,4-8,10,24H,3,9,11-14H2,1H3
• InChIKey: BIUFBDUUMSAXGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5239315
• LogD (pH = 7.4): 2.5239944
• Log P: 2.5239954
• 摩尔折射率: 97.2484 cm^3
• 极化性: 36.848644 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.31
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4