{4-[(2-chlorophenyl)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl}methanol

• ChemBase编号: 592319
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: n1c(cco1)CN1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccon1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H21ClN2O2/c18-16-4-2-1-3-14(16)11-17(13-21)6-8-20(9-7-17)12-15-5-10-22-19-15/h1-5,10,21H,6-9,11-13H2
• InChIKey: LMLMRNPSNJNINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl}methanol
• 别名: [4-(2-chlorobenzyl)-1-(3-isoxazolylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0037019
• LogD (pH = 7.4): 2.4896712
• Log P: 2.6997383
• 摩尔折射率: 87.9617 cm^3
• 极化性: 33.84628 Å^3
• 极化表面积: 49.5 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: 2.33
• LOG S: -2.03
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5