2-(2-chlorophenyl)-1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 436955
• 分子式: C21H26ClN3O
• 平均质量: 371.90364
• 单一同位素质量: 371.17644015
• SMILES: N1(C(=O)Cc2c(Cl)cccc2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)Cc1ccccc1Cl)Cc1ccncc1
• InChI: InChI=1S/C21H26ClN3O/c1-2-24(15-17-9-11-23-12-10-17)19-7-5-13-25(16-19)21(26)14-18-6-3-4-8-20(18)22/h3-4,6,8-12,19H,2,5,7,13-16H2,1H3
• InChIKey: VRKYHLGASHZWRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}ethanone
• 别名: 1-[(2-chlorophenyl)acetyl]-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.31553707
• LogD (pH = 7.4): 2.0651758
• Log P: 3.203266
• 摩尔折射率: 106.2206 cm^3
• 极化性: 41.304398 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 4.9
• LOG S: -2.85
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5