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

• ChemBase编号: 731141
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: C(=O)(N(CC1CN(CCc2ccc(F)cc2)CCC1)C)CNC(=O)C
• Canonical SMILES: CC(=O)NCC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C19H28FN3O2/c1-15(24)21-12-19(25)22(2)13-17-4-3-10-23(14-17)11-9-16-5-7-18(20)8-6-16/h5-8,17H,3-4,9-14H2,1-2H3,(H,21,24)
• InChIKey: AIJIQZHGWHVUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-acetamido-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• 别名: N~2~-acetyl-N~1~-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N~1~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 13.443813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2135832
• LogD (pH = 7.4): -0.62896365
• Log P: 0.9965804
• 摩尔折射率: 96.8171 cm^3
• 极化性: 37.074966 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.13
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7