[4-(3-phenylpropyl)-1-(quinolin-8-ylmethyl)piperidin-4-yl]methanol

• ChemBase编号: 352596
• 分子式: C25H30N2O
• 平均质量: 374.5185
• 单一同位素质量: 374.23581359
• SMILES: c1(c2ncccc2ccc1)CN1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H30N2O/c28-20-25(13-5-9-21-7-2-1-3-8-21)14-17-27(18-15-25)19-23-11-4-10-22-12-6-16-26-24(22)23/h1-4,6-8,10-12,16,28H,5,9,13-15,17-20H2
• InChIKey: VZQHMRZMBVWNIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(3-phenylpropyl)-1-(quinolin-8-ylmethyl)piperidin-4-yl]methanol
• IUPAC传统名: [4-(3-phenylpropyl)-1-(quinolin-8-ylmethyl)piperidin-4-yl]methanol
• 别名: [4-(3-phenylpropyl)-1-(8-quinolinylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• 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
• Acid pKa: 15.105744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4091667
• LogD (pH = 7.4): 2.901894
• Log P: 4.6964684
• 摩尔折射率: 115.3604 cm^3
• 极化性: 46.410854 Å^3

Provided by Chembridge

• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 4.58
• LOG S: -4.74