[3-(2-phenoxyethyl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 459771
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(CC(CO)(CCOc2ccccc2)CCC1)Cc1cnccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccnc1)CCOc1ccccc1
• InChI: InChI=1S/C20H26N2O2/c23-17-20(10-13-24-19-7-2-1-3-8-19)9-5-12-22(16-20)15-18-6-4-11-21-14-18/h1-4,6-8,11,14,23H,5,9-10,12-13,15-17H2
• InChIKey: QOUWEKRLZXWJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-phenoxyethyl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-phenoxyethyl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methanol
• 别名: [3-(2-phenoxyethyl)-1-(3-pyridinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37162915
• LogD (pH = 7.4): 1.4000334
• Log P: 2.3515804
• 摩尔折射率: 96.0198 cm^3
• 极化性: 37.699642 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.53
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7