2-(2-chlorophenoxy)-1-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 337046
• 分子式: C28H32ClN3O2
• 平均质量: 478.02558
• 单一同位素质量: 477.21830496
• SMILES: N1(C(=O)COc2c(Cl)cccc2)CCC(C(N(Cc2cnccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)COc1ccccc1Cl)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C28H32ClN3O2/c1-31(20-23-10-7-15-30-19-23)26(18-22-8-3-2-4-9-22)24-13-16-32(17-14-24)28(33)21-34-27-12-6-5-11-25(27)29/h2-12,15,19,24,26H,13-14,16-18,20-21H2,1H3
• InChIKey: OHSHSJNBIGTYMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenoxy)-1-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-chlorophenoxy)-1-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)ethanone
• 别名: (1-{1-[(2-chlorophenoxy)acetyl]-4-piperidinyl}-2-phenylethyl)methyl(3-pyridinylmethyl)amine

理论计算性质

JChem

• Acid pKa: 16.584059
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2156553
• LogD (pH = 7.4): 2.4909618
• Log P: 4.605121
• 摩尔折射率: 136.7888 cm^3
• 极化性: 53.36414 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.44
• LOG S: -4.34
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9