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

• ChemBase编号: 438919
• 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)N3CC(CO)CCC3)cc2)Cl)CC1)C
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H27ClN2O5S/c1-28(25,26)22-9-6-16(7-10-22)27-18-5-4-15(11-17(18)20)19(24)21-8-2-3-14(12-21)13-23/h4-5,11,14,16,23H,2-3,6-10,12-13H2,1H3
• InChIKey: ZCNOOBOECACROG-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-3-yl)methanol
• IUPAC传统名: (1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperidin-3-yl)methanol
• 别名: [1-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2865678
• LogD (pH = 7.4): 0.286568
• Log P: 0.286568
• 摩尔折射率: 107.9646 cm^3
• 极化性: 42.41289 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: 0.34
• LOG S: -4.45
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4