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

• ChemBase编号: 384103
• 分子式: C25H30N2O3S2
• 平均质量: 470.6473
• 单一同位素质量: 470.16978483
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(CN(Cc3cscc3)C)ccc2)CC1)c1ccc(cc1)C
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H30N2O3S2/c1-20-6-8-25(9-7-20)32(28,29)27-13-10-23(11-14-27)30-24-5-3-4-21(16-24)17-26(2)18-22-12-15-31-19-22/h3-9,12,15-16,19,23H,10-11,13-14,17-18H2,1-2H3
• InChIKey: VCPWNTFMXCDOGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](thiophen-3-ylmethyl)amine
• IUPAC传统名: methyl[(3-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](thiophen-3-ylmethyl)amine
• 别名: N-methyl-1-[3-({1-[(4-methylphenyl)sulfonyl]-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): 2.0631754
• LogD (pH = 7.4): 3.835939
• Log P: 4.638573
• 摩尔折射率: 131.2958 cm^3
• 极化性: 51.40068 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: 4.62
• LOG S: -4.86
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7