1-[4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}sulfonyl)phenyl]ethan-1-one

• ChemBase编号: 674752
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: S(=O)(=O)(N1CC(N(CCc2ccccc2)C)CCC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CN(C1CCCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O3S/c1-18(25)20-10-12-22(13-11-20)28(26,27)24-15-6-9-21(17-24)23(2)16-14-19-7-4-3-5-8-19/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3
• InChIKey: DBMVNIWGBFDOIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}sulfonyl)phenyl]ethan-1-one
• IUPAC传统名: 1-(4-{3-[methyl(2-phenylethyl)amino]piperidin-1-ylsulfonyl}phenyl)ethanone
• 别名: 1-[4-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}sulfonyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.675514
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1048917
• LogD (pH = 7.4): 2.7360182
• Log P: 3.0816195
• 摩尔折射率: 113.01 cm^3
• 极化性: 44.380287 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -2.67
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6