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

• ChemBase编号: 437622
• 分子式: C19H29FN2O3S
• 平均质量: 384.5085632
• 单一同位素质量: 384.18829202
• SMILES: S(=O)(=O)(CC(=O)N(CC1CCN(CCc2cc(F)ccc2)CC1)C)CC
• Canonical SMILES: CCS(=O)(=O)CC(=O)N(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C19H29FN2O3S/c1-3-26(24,25)15-19(23)21(2)14-17-8-11-22(12-9-17)10-7-16-5-4-6-18(20)13-16/h4-6,13,17H,3,7-12,14-15H2,1-2H3
• InChIKey: UHJMHLMFXQFPAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.5619135
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24120693
• LogD (pH = 7.4): 1.1974099
• Log P: 1.2581865
• 摩尔折射率: 102.5029 cm^3
• 极化性: 40.057365 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -4.52
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 8