[4-(2-phenylethyl)-1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl]methanol

• ChemBase编号: 490419
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: C(=O)(N1CCC(CC1)(CCc1ccccc1)CO)c1ccc(N2CCCCC2)cc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccc(cc1)N1CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C26H34N2O2/c29-21-26(14-13-22-7-3-1-4-8-22)15-19-28(20-16-26)25(30)23-9-11-24(12-10-23)27-17-5-2-6-18-27/h1,3-4,7-12,29H,2,5-6,13-21H2
• InChIKey: PMKBTDKEOHUCHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2-phenylethyl)-1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl]methanol
• IUPAC传统名: [4-(2-phenylethyl)-1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl]methanol
• 别名: {4-(2-phenylethyl)-1-[4-(1-piperidinyl)benzoyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.105164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3944077
• LogD (pH = 7.4): 4.4090605
• Log P: 4.4092507
• 摩尔折射率: 123.7378 cm^3
• 极化性: 46.929173 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.29
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6