3-(2,4-dimethoxybenzoyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine

• ChemBase编号: 570111
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: c1(C(=O)C2CN(C3CCN(CC3)CCc3ccccc3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C27H36N2O3/c1-31-24-10-11-25(26(19-24)32-2)27(30)22-9-6-15-29(20-22)23-13-17-28(18-14-23)16-12-21-7-4-3-5-8-21/h3-5,7-8,10-11,19,22-23H,6,9,12-18,20H2,1-2H3
• InChIKey: QORUNDRZDQDJBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxybenzoyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine
• IUPAC传统名: 3-(2,4-dimethoxybenzoyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine
• 别名: (2,4-dimethoxyphenyl)[1'-(2-phenylethyl)-1,4'-bipiperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.209345
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4495983
• LogD (pH = 7.4): 2.1753
• Log P: 3.8980246
• 摩尔折射率: 129.7782 cm^3
• 极化性: 50.48459 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.41
• LOG S: -3.26
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6