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

• ChemBase编号: 855742
• 分子式: C30H32N2O3S
• 平均质量: 500.65168
• 单一同位素质量: 500.21336389
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(CN(Cc3c4c(ccc3)cccc4)C)ccc2)CC1)c1ccccc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OC1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H32N2O3S/c1-31(23-26-12-8-11-25-10-5-6-16-30(25)26)22-24-9-7-13-28(21-24)35-27-17-19-32(20-18-27)36(33,34)29-14-3-2-4-15-29/h2-16,21,27H,17-20,22-23H2,1H3
• InChIKey: CXFJZFOZZZHUAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(benzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(benzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• 别名: N-methyl-1-(1-naphthyl)-N-(3-{[1-(phenylsulfonyl)-4-piperidinyl]oxy}benzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.157128
• LogD (pH = 7.4): 3.7714822
• Log P: 5.3341866
• 摩尔折射率: 145.599 cm^3
• 极化性: 58.542713 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.65
• LOG S: -5.39
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7