1-(1-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperidin-3-yl)propan-1-one

• ChemBase编号: 742364
• 分子式: C21H30N2O5S
• 平均质量: 422.5383
• 单一同位素质量: 422.18754307
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3CC(C(=O)CC)CCC3)ccc2)CC1)C
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C21H30N2O5S/c1-3-20(24)17-7-5-11-22(15-17)21(25)16-6-4-8-19(14-16)28-18-9-12-23(13-10-18)29(2,26)27/h4,6,8,14,17-18H,3,5,7,9-13,15H2,1-2H3
• InChIKey: SCLUVUFFCJPYTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.630919
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1214856
• LogD (pH = 7.4): 1.1214857
• Log P: 1.1214857
• 摩尔折射率: 111.1222 cm^3
• 极化性: 43.594097 Å^3
• 极化表面积: 83.99 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: 0
• Log P: 1.35
• LOG S: -3.21
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4