{1-[(4-methanesulfonylphenyl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 840770
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: S(=O)(=O)(c1ccc(CN2CCC(C(c3ncccc3)O)CC2)cc1)C
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H24N2O3S/c1-25(23,24)17-7-5-15(6-8-17)14-21-12-9-16(10-13-21)19(22)18-4-2-3-11-20-18/h2-8,11,16,19,22H,9-10,12-14H2,1H3
• InChIKey: BEOOSECDHZYLEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-methanesulfonylphenyl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: {1-[(4-methanesulfonylphenyl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• 别名: {1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}(pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.5520525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53122354
• LogD (pH = 7.4): 1.307281
• Log P: 1.3338404
• 摩尔折射率: 98.8254 cm^3
• 极化性: 39.29986 Å^3
• 极化表面积: 70.5 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: 0.44
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5