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

• ChemBase编号: 454373
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N1(Cc2ccncc2)CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H28N2O/c24-18-21(10-4-7-19-5-2-1-3-6-19)11-15-23(16-12-21)17-20-8-13-22-14-9-20/h1-3,5-6,8-9,13-14,24H,4,7,10-12,15-18H2
• InChIKey: KJHIQEFHYNRDSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanol
• IUPAC传统名: [4-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanol
• 别名: [4-(3-phenylpropyl)-1-(4-pyridinylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40760452
• LogD (pH = 7.4): 2.1525738
• Log P: 3.3211412
• 摩尔折射率: 99.2822 cm^3
• 极化性: 38.815178 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.46
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7