[1-(1-phenylpiperidin-4-yl)-4-(3-phenylpropyl)piperidin-4-yl]methanol

• ChemBase编号: 363450
• 分子式: C26H36N2O
• 平均质量: 392.57684
• 单一同位素质量: 392.28276378
• SMILES: N1(CCC(N2CCC(CC2)(CO)CCCc2ccccc2)CC1)c1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H36N2O/c29-22-26(15-7-10-23-8-3-1-4-9-23)16-20-28(21-17-26)25-13-18-27(19-14-25)24-11-5-2-6-12-24/h1-6,8-9,11-12,25,29H,7,10,13-22H2
• InChIKey: QXJXZASDTHIBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-phenylpiperidin-4-yl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(1-phenylpiperidin-4-yl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• 别名: [1'-phenyl-4-(3-phenylpropyl)-1,4'-bipiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.105745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3042654
• LogD (pH = 7.4): 2.4673195
• Log P: 4.732267
• 摩尔折射率: 122.7761 cm^3
• 极化性: 47.51598 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.83
• LOG S: -5.69
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7