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

• ChemBase编号: 760049
• 分子式: C20H30N2O5S
• 平均质量: 410.5276
• 单一同位素质量: 410.18754307
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3C(CCO)CCCC3)ccc2)CC1)C
• Canonical SMILES: OCCC1CCCCN1C(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C20H30N2O5S/c1-28(25,26)21-12-8-18(9-13-21)27-19-7-4-5-16(15-19)20(24)22-11-3-2-6-17(22)10-14-23/h4-5,7,15,17-18,23H,2-3,6,8-14H2,1H3
• InChIKey: NFGFHGMPMKCOQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.923279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14229701
• LogD (pH = 7.4): 0.14229718
• Log P: 0.14229718
• 摩尔折射率: 107.6862 cm^3
• 极化性: 42.302578 Å^3
• 极化表面积: 87.15 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: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -3.77
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5