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

• ChemBase编号: 830313
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C20H30FN3O2/c1-16(25)22-11-7-20(26)23(2)15-17-8-12-24(13-9-17)14-10-18-5-3-4-6-19(18)21/h3-6,17H,7-15H2,1-2H3,(H,22,25)
• InChIKey: MMHAJULLPDZQDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.961106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7205591
• LogD (pH = 7.4): 0.02214131
• Log P: 1.1920364
• 摩尔折射率: 101.6153 cm^3
• 极化性: 38.91355 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.71
• LOG S: -2.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8