4-fluoro-N-(3-{4-[2-(pyridin-2-yl)piperidin-1-yl]piperidin-1-yl}phenyl)benzene-1-sulfonamide

• ChemBase编号: 653984
• 分子式: C27H31FN4O2S
• 平均质量: 494.6240432
• 单一同位素质量: 494.21517547
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(N3C(c4ncccc4)CCCC3)CC2)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)N1CCC(CC1)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C27H31FN4O2S/c28-21-10-12-25(13-11-21)35(33,34)30-22-6-5-7-24(20-22)31-18-14-23(15-19-31)32-17-4-2-9-27(32)26-8-1-3-16-29-26/h1,3,5-8,10-13,16,20,23,27,30H,2,4,9,14-15,17-19H2
• InChIKey: MFDVHPILYVVAHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(3-{4-[2-(pyridin-2-yl)piperidin-1-yl]piperidin-1-yl}phenyl)benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-N-(3-{4-[2-(pyridin-2-yl)piperidin-1-yl]piperidin-1-yl}phenyl)benzenesulfonamide
• 别名: 4-fluoro-N-{3-[2-(2-pyridinyl)-1,4'-bipiperidin-1'-yl]phenyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 7.8761134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5338737
• LogD (pH = 7.4): 3.2104666
• Log P: 3.5489447
• 摩尔折射率: 136.8071 cm^3
• 极化性: 53.156532 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.78
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5