[(3-{[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 319477
• 分子式: C25H29FN2O3S2
• 平均质量: 488.6377632
• 单一同位素质量: 488.16036302
• SMILES: S(=O)(=O)(c1cc(ccc1C)F)N1CCC(Oc2cc(CN(Cc3cscc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1ccsc1)Cc1cccc(c1)OC1CCN(CC1)S(=O)(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C25H29FN2O3S2/c1-19-6-7-22(26)15-25(19)33(29,30)28-11-8-23(9-12-28)31-24-5-3-4-20(14-24)16-27(2)17-21-10-13-32-18-21/h3-7,10,13-15,18,23H,8-9,11-12,16-17H2,1-2H3
• InChIKey: ISFOFYJIZAJKTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[3-({1-[(5-fluoro-2-methylphenyl)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): 2.2058773
• LogD (pH = 7.4): 3.978641
• Log P: 4.7812753
• 摩尔折射率: 131.5122 cm^3
• 极化性: 51.07532 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: 4.76
• LOG S: -4.58
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7