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

• ChemBase编号: 376741
• 分子式: C24H28N2O3S2
• 平均质量: 456.62072
• 单一同位素质量: 456.15413477
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(CN(Cc3cscc3)C)ccc2)CC1)c1ccccc1
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C24H28N2O3S2/c1-25(18-21-12-15-30-19-21)17-20-6-5-7-23(16-20)29-22-10-13-26(14-11-22)31(27,28)24-8-3-2-4-9-24/h2-9,12,15-16,19,22H,10-11,13-14,17-18H2,1H3
• InChIKey: FOLLTDVIHXPQLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(benzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(benzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-3-ylmethyl)amine
• 别名: N-methyl-1-(3-{[1-(phenylsulfonyl)-4-piperidinyl]oxy}phenyl)-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): 1.5497539
• LogD (pH = 7.4): 3.3225176
• Log P: 4.1251516
• 摩尔折射率: 126.2546 cm^3
• 极化性: 49.63648 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: 4.12
• LOG S: -4.25
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7