N-[(4-chlorophenyl)(pyridin-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 627804
• 分子式: C21H26ClN3O
• 平均质量: 371.90364
• 单一同位素质量: 371.17644015
• SMILES: C(NC(=O)CC1CCN(CC1)CC)(c1cnccc1)c1ccc(cc1)Cl
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1ccc(cc1)Cl)c1cccnc1
• InChI: InChI=1S/C21H26ClN3O/c1-2-25-12-9-16(10-13-25)14-20(26)24-21(18-4-3-11-23-15-18)17-5-7-19(22)8-6-17/h3-8,11,15-16,21H,2,9-10,12-14H2,1H3,(H,24,26)
• InChIKey: NWRYEBQUXKDSSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(pyridin-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(4-chlorophenyl)(pyridin-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[(4-chlorophenyl)(3-pyridinyl)methyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.650872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16801237
• LogD (pH = 7.4): 1.4654754
• Log P: 3.1205087
• 摩尔折射率: 105.9559 cm^3
• 极化性: 41.29768 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.17
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6