{4-benzyl-1-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperidin-4-yl}methanol

• ChemBase编号: 541289
• 分子式: C26H36N2O
• 平均质量: 392.57684
• 单一同位素质量: 392.28276378
• SMILES: N1(c2c(c(ccc2)C)C)CCC(N2CCC(Cc3ccccc3)(CC2)CO)CC1
• Canonical SMILES: OCC1(CCN(CC1)C1CCN(CC1)c1cccc(c1C)C)Cc1ccccc1
• InChI: InChI=1S/C26H36N2O/c1-21-7-6-10-25(22(21)2)28-15-11-24(12-16-28)27-17-13-26(20-29,14-18-27)19-23-8-4-3-5-9-23/h3-10,24,29H,11-20H2,1-2H3
• InChIKey: QWLZXUMSHQABDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-benzyl-1-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperidin-4-yl}methanol
• IUPAC传统名: {4-benzyl-1-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperidin-4-yl}methanol
• 别名: [4-benzyl-1'-(2,3-dimethylphenyl)-1,4'-bipiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.094957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4253567
• LogD (pH = 7.4): 2.5720882
• Log P: 4.869972
• 摩尔折射率: 123.6565 cm^3
• 极化性: 47.355186 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.88
• LOG S: -5.38
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5