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

• ChemBase编号: 849175
• 分子式: C20H32FN3O2S
• 平均质量: 397.5503832
• 单一同位素质量: 397.2199265
• SMILES: S(=O)(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)N1CCCCC1
• Canonical SMILES: Fc1ccccc1CCN1CCCC(C1)CN(S(=O)(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H32FN3O2S/c1-22(27(25,26)24-13-5-2-6-14-24)16-18-8-7-12-23(17-18)15-11-19-9-3-4-10-20(19)21/h3-4,9-10,18H,2,5-8,11-17H2,1H3
• InChIKey: CAUUQLAFWLHNRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10433992
• LogD (pH = 7.4): 1.6666526
• Log P: 2.4385664
• 摩尔折射率: 108.3247 cm^3
• 极化性: 42.602837 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: 2.39
• LOG S: -3.13
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5