(butan-2-yl)[(4-methanesulfonylphenyl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 763243
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2ccncc2)C(CC)C)cc1)C
• Canonical SMILES: CCC(N(Cc1ccncc1)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H24N2O2S/c1-4-15(2)20(14-17-9-11-19-12-10-17)13-16-5-7-18(8-6-16)23(3,21)22/h5-12,15H,4,13-14H2,1-3H3
• InChIKey: YGESBPTZSRIMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(4-methanesulfonylphenyl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](pyridin-4-ylmethyl)sec-butylamine
• 别名: N-[4-(methylsulfonyl)benzyl]-N-(pyridin-4-ylmethyl)butan-2-amine

理论计算性质

JChem

• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89474195
• LogD (pH = 7.4): 2.3606226
• Log P: 2.5576572
• 摩尔折射率: 94.7514 cm^3
• 极化性: 37.57099 Å^3

Provided by Chembridge

• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -1.0