N-(2-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

• ChemBase编号: 440199
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: S(=O)(=O)(NCC(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CNS(=O)(=O)C
• InChI: InChI=1S/C16H25N3O3S/c1-12-6-7-14(9-13(12)2)18-15-5-4-8-19(11-15)16(20)10-17-23(3,21)22/h6-7,9,15,17-18H,4-5,8,10-11H2,1-3H3
• InChIKey: LUHYGMJOYLTEJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.968526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4854509
• LogD (pH = 7.4): 0.5714582
• Log P: 0.5737257
• 摩尔折射率: 92.2402 cm^3
• 极化性: 35.546013 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.79
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4