(1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperidin-2-yl)methanol

• ChemBase编号: 551130
• 分子式: C19H27ClN2O5S
• 平均质量: 430.94608
• 单一同位素质量: 430.13292065
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3C(CO)CCCC3)cc2)Cl)CC1)C
• Canonical SMILES: OCC1CCCCN1C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H27ClN2O5S/c1-28(25,26)21-10-7-16(8-11-21)27-18-6-5-14(12-17(18)20)19(24)22-9-3-2-4-15(22)13-23/h5-6,12,15-16,23H,2-4,7-11,13H2,1H3
• InChIKey: LCVYJUIMJCPOSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperidin-2-yl)methanol
• 别名: [1-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-2-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.093942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.686382
• LogD (pH = 7.4): 0.6863821
• Log P: 0.6863821
• 摩尔折射率: 107.6256 cm^3
• 极化性: 42.41285 Å^3
• 极化表面积: 87.15 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: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.25
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4