3-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 656871
• 分子式: C17H24FN3O3S
• 平均质量: 369.4541632
• 单一同位素质量: 369.15224086
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CC3CCCC3)CC2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)N1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C17H24FN3O3S/c18-16-6-5-14(25(19,23)24)11-15(16)17(22)21-9-7-20(8-10-21)12-13-3-1-2-4-13/h5-6,11,13H,1-4,7-10,12H2,(H2,19,23,24)
• InChIKey: VOOLKWRVUPHZOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-4-fluorobenzenesulfonamide
• 别名: 3-{[4-(cyclopentylmethyl)piperazin-1-yl]carbonyl}-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.556213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6813531
• LogD (pH = 7.4): 1.0318708
• Log P: 1.4197342
• 摩尔折射率: 94.4982 cm^3
• 极化性: 36.659187 Å^3
• 极化表面积: 83.71 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.56
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 4