[1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-yl]diphenylmethanol

• ChemBase编号: 831507
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: C(=O)(C1CN(CC1)C)N1CCC(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: CN1CCC(C1)C(=O)N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C24H30N2O2/c1-25-15-12-19(18-25)23(27)26-16-13-22(14-17-26)24(28,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,19,22,28H,12-18H2,1H3
• InChIKey: UXZZKFBGPYMQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-yl]diphenylmethanol
• IUPAC传统名: [1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-yl]diphenylmethanol
• 别名: {1-[(1-methylpyrrolidin-3-yl)carbonyl]piperidin-4-yl}(diphenyl)methanol

理论计算性质

JChem

• Acid pKa: 13.219056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5837914
• LogD (pH = 7.4): 0.9308765
• Log P: 2.6874511
• 摩尔折射率: 112.7589 cm^3
• 极化性: 43.92381 Å^3
• 极化表面积: 43.78 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: 3.26
• LOG S: -4.74
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4