N-[2-oxo-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethyl]methanesulfonamide

• ChemBase编号: 413438
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(NCC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CNS(=O)(=O)C
• InChI: InChI=1S/C17H27N3O3S/c1-13(2)14-6-8-15(9-7-14)19-16-5-4-10-20(12-16)17(21)11-18-24(3,22)23/h6-9,13,16,18-19H,4-5,10-12H2,1-3H3
• InChIKey: WFFOZZJKVICYDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-oxo-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethyl]methanesulfonamide
• IUPAC传统名: N-(2-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• 别名: N-(2-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}-2-oxoethyl)methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.968525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73396206
• LogD (pH = 7.4): 0.79007566
• Log P: 0.79189205
• 摩尔折射率: 96.3486 cm^3
• 极化性: 37.455647 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.25
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5