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

• ChemBase编号: 316414
• 分子式: C28H32ClN3O2
• 平均质量: 478.02558
• 单一同位素质量: 477.21830496
• SMILES: N1(C(=O)COc2ccc(Cl)cc2)CCC(C(N(Cc2cnccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N1CCC(CC1)C(N(Cc1cccnc1)C)Cc1ccccc1
• InChI: InChI=1S/C28H32ClN3O2/c1-31(20-23-8-5-15-30-19-23)27(18-22-6-3-2-4-7-22)24-13-16-32(17-14-24)28(33)21-34-26-11-9-25(29)10-12-26/h2-12,15,19,24,27H,13-14,16-18,20-21H2,1H3
• InChIKey: AOBCLRIKRFLQFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.586504
• 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: 53.337036 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: 4.67
• LOG S: -4.31
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9