N-cyclopropyl-2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}acetamide

• ChemBase编号: 327541
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(CC(=O)NC2CC2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(NC1CC1)CN1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C19H28N2O/c1-15-5-2-3-7-17(15)9-8-16-6-4-12-21(13-16)14-19(22)20-18-10-11-18/h2-3,5,7,16,18H,4,6,8-14H2,1H3,(H,20,22)
• InChIKey: QBIQECBIJLHUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}acetamide
• 别名: N-cyclopropyl-2-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.603136
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.61391836
• LogD (pH = 7.4): 2.3871186
• Log P: 3.3021524
• 摩尔折射率: 90.9546 cm^3
• 极化性: 35.40741 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.81
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6