1-[(2,4-dimethylphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 691736
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: N1(Cc2c(cc(cc2)C)C)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H30N2O/c1-16-6-7-18(17(2)12-16)13-21-11-5-8-19(22,15-21)14-20-9-3-4-10-20/h6-7,12,22H,3-5,8-11,13-15H2,1-2H3
• InChIKey: CUGQGXLECAGGLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dimethylphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[(2,4-dimethylphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(2,4-dimethylbenzyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.041259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4055874
• LogD (pH = 7.4): 0.09417262
• Log P: 3.0651586
• 摩尔折射率: 93.6363 cm^3
• 极化性: 36.354744 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.27
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4