3-(1-{[4-(4-chlorophenyl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 511062
• 分子式: C21H25ClN2O
• 平均质量: 356.889
• 单一同位素质量: 356.16554111
• SMILES: N1(Cc2ccc(c3ccc(cc3)Cl)cc2)CCC(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCC1CCN(CC1)Cc1ccc(cc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H25ClN2O/c22-20-8-6-19(7-9-20)18-4-1-17(2-5-18)15-24-13-11-16(12-14-24)3-10-21(23)25/h1-2,4-9,16H,3,10-15H2,(H2,23,25)
• InChIKey: RTXYVWCHEKDUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(4-chlorophenyl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: 3-(1-{[4-(4-chlorophenyl)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: 3-{1-[(4'-chlorobiphenyl-4-yl)methyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 16.528938
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.68583846
• LogD (pH = 7.4): 1.9879849
• Log P: 4.065251
• 摩尔折射率: 103.9219 cm^3
• 极化性: 41.74309 Å^3
• 极化表面积: 46.33 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: 3.58
• LOG S: -4.86
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 6