1-[(3-{[1-(3-chloro-4-fluorobenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 344395
• 分子式: C28H32ClFN4O3S
• 平均质量: 559.0950832
• 单一同位素质量: 558.1867678
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)S(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C28H32ClFN4O3S/c29-27-18-26(6-7-28(27)30)38(35,36)34-11-8-24(9-12-34)37-25-5-1-3-22(17-25)20-32-13-15-33(16-14-32)21-23-4-2-10-31-19-23/h1-7,10,17-19,24H,8-9,11-16,20-21H2
• InChIKey: MKOZSQXMODTFSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(3-chloro-4-fluorobenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-{[1-(3-chloro-4-fluorobenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[3-({1-[(3-chloro-4-fluorophenyl)sulfonyl]-4-piperidinyl}oxy)benzyl]-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.426919
• LogD (pH = 7.4): 3.1637716
• Log P: 3.7209036
• 摩尔折射率: 148.0632 cm^3
• 极化性: 57.986816 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.65
• LOG S: -3.43
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7