[1-(3,3-diphenylpiperidine-1-carbonyl)cyclopropyl]methanol

• ChemBase编号: 723223
• 分子式: C22H25NO2
• 平均质量: 335.4394
• 单一同位素质量: 335.18852905
• SMILES: C1(C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H25NO2/c24-17-21(13-14-21)20(25)23-15-7-12-22(16-23,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,24H,7,12-17H2
• InChIKey: XHKJMXQVTFOCHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,3-diphenylpiperidine-1-carbonyl)cyclopropyl]methanol
• IUPAC传统名: [1-(3,3-diphenylpiperidine-1-carbonyl)cyclopropyl]methanol
• 别名: {1-[(3,3-diphenylpiperidin-1-yl)carbonyl]cyclopropyl}methanol

理论计算性质

JChem

• Acid pKa: 14.911078
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3330507
• LogD (pH = 7.4): 3.333051
• Log P: 3.333051
• 摩尔折射率: 109.6303 cm^3
• 极化性: 38.71801 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.59
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4