{3-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-2-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 605230
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(n1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O2/c1-15-4-2-5-18(22-15)19(25)23-11-3-10-20(13-23,14-24)12-16-6-8-17(21)9-7-16/h2,4-9,24H,3,10-14H2,1H3
• InChIKey: CWVZEHMISWYFKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-2-carbonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-2-carbonyl)piperidin-3-yl}methanol
• 别名: {3-(4-fluorobenzyl)-1-[(6-methyl-2-pyridinyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6043417
• LogD (pH = 7.4): 2.6044285
• Log P: 2.6044295
• 摩尔折射率: 94.6912 cm^3
• 极化性: 36.072304 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -4.3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4