N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrrolidine-1-sulfonamide

• ChemBase编号: 782382
• 分子式: C19H30FN3O2S
• 平均质量: 383.5238032
• 单一同位素质量: 383.20427644
• SMILES: S(=O)(=O)(N(CC1CN(CCc2ccc(F)cc2)CCC1)C)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C19H30FN3O2S/c1-21(26(24,25)23-12-2-3-13-23)15-18-5-4-11-22(16-18)14-10-17-6-8-19(20)9-7-17/h6-9,18H,2-5,10-16H2,1H3
• InChIKey: WAXLAVBLYKBQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrrolidine-1-sulfonamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrrolidine-1-sulfonamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrrolidine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.80290174
• LogD (pH = 7.4): 0.9614442
• Log P: 1.9939977
• 摩尔折射率: 103.7237 cm^3
• 极化性: 40.763863 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.83
• LOG S: -2.55
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5