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

• ChemBase编号: 430984
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)COC
• Canonical SMILES: COCC(=O)N(CC1CCCN(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C19H29FN2O2/c1-3-22(19(23)15-24-2)14-17-7-5-10-21(13-17)11-9-16-6-4-8-18(20)12-16/h4,6,8,12,17H,3,5,7,9-11,13-15H2,1-2H3
• InChIKey: PCLOQGNIHADJQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.836773
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6898396
• LogD (pH = 7.4): 1.0347667
• Log P: 2.2845502
• 摩尔折射率: 95.2156 cm^3
• 极化性: 36.545616 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -1.86
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6