2-{[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino}-N-ethylpropanamide

• ChemBase编号: 751909
• 分子式: C17H26ClN3O
• 平均质量: 323.86084
• 单一同位素质量: 323.17644015
• SMILES: N1(c2cc(c(cc2)C)Cl)CCC(NC(C(=O)NCC)C)CC1
• Canonical SMILES: CCNC(=O)C(NC1CCN(CC1)c1ccc(c(c1)Cl)C)C
• InChI: InChI=1S/C17H26ClN3O/c1-4-19-17(22)13(3)20-14-7-9-21(10-8-14)15-6-5-12(2)16(18)11-15/h5-6,11,13-14,20H,4,7-10H2,1-3H3,(H,19,22)
• InChIKey: BGWSZCNXIMQPKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino}-N-ethylpropanamide
• IUPAC传统名: 2-{[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino}-N-ethylpropanamide
• 别名: 2-{[1-(3-chloro-4-methylphenyl)piperidin-4-yl]amino}-N-ethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.44385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.37913948
• LogD (pH = 7.4): 1.0879126
• Log P: 2.662803
• 摩尔折射率: 92.535 cm^3
• 极化性: 35.51581 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.24
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5