[(3-{[1-(2-fluorobenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 422767
• 分子式: C24H27FN2O3S2
• 平均质量: 474.6111832
• 单一同位素质量: 474.14471295
• SMILES: S(=O)(=O)(c1c(F)cccc1)N1CCC(Oc2cc(CN(Cc3cscc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1ccsc1)Cc1cccc(c1)OC1CCN(CC1)S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C24H27FN2O3S2/c1-26(17-20-11-14-31-18-20)16-19-5-4-6-22(15-19)30-21-9-12-27(13-10-21)32(28,29)24-8-3-2-7-23(24)25/h2-8,11,14-15,18,21H,9-10,12-13,16-17H2,1H3
• InChIKey: KGEPATTWUTYPOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(2-fluorobenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(2-fluorobenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[3-({1-[(2-fluorophenyl)sulfonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6924559
• LogD (pH = 7.4): 3.4652195
• Log P: 4.2678537
• 摩尔折射率: 126.471 cm^3
• 极化性: 49.31368 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.37
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7