N-[3-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 576746
• 分子式: C24H30FN5O2S
• 平均质量: 471.5907032
• 单一同位素质量: 471.21042445
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(CC2)NCCn2nc(cc2C)C)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)N1CCC(CC1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C24H30FN5O2S/c1-18-16-19(2)30(27-18)15-12-26-21-10-13-29(14-11-21)23-5-3-4-22(17-23)28-33(31,32)24-8-6-20(25)7-9-24/h3-9,16-17,21,26,28H,10-15H2,1-2H3
• InChIKey: BXARPNAAIJCUBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: N-[3-(4-{[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-4-fluorobenzenesulfonamide
• 别名: N-[3-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}-1-piperidinyl)phenyl]-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 7.940997
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13354652
• LogD (pH = 7.4): 1.249075
• Log P: 1.8692528
• 摩尔折射率: 140.4252 cm^3
• 极化性: 49.531666 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.53
• LOG S: -5.61
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7