[1-(3-chloro-4-fluorobenzenesulfonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol

• ChemBase编号: 601303
• 分子式: C21H25ClFNO3S
• 平均质量: 425.9445032
• 单一同位素质量: 425.12277057
• SMILES: S(=O)(=O)(N1CCC(CC1)(CO)CCCc1ccccc1)c1cc(c(cc1)F)Cl
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)S(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C21H25ClFNO3S/c22-19-15-18(8-9-20(19)23)28(26,27)24-13-11-21(16-25,12-14-24)10-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-9,15,25H,4,7,10-14,16H2
• InChIKey: BEFICDKYPZCYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-chloro-4-fluorobenzenesulfonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(3-chloro-4-fluorobenzenesulfonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• 别名: [1-[(3-chloro-4-fluorophenyl)sulfonyl]-4-(3-phenylpropyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3975463
• LogD (pH = 7.4): 4.3975463
• Log P: 4.3975463
• 摩尔折射率: 109.8689 cm^3
• 极化性: 43.177765 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.91
• LOG S: -5.84
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6