1-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one

• ChemBase编号: 780493
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: C(=O)(N1CCC(CC1)(CO)CCCc1ccccc1)C(OC)(C)C
• Canonical SMILES: COC(C(=O)N1CCC(CC1)(CO)CCCc1ccccc1)(C)C
• InChI: InChI=1S/C20H31NO3/c1-19(2,24-3)18(23)21-14-12-20(16-22,13-15-21)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,22H,7,10-16H2,1-3H3
• InChIKey: VCDHSRATWUEUNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
• 别名: [1-(2-methoxy-2-methylpropanoyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.105702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8686435
• LogD (pH = 7.4): 2.8686435
• Log P: 2.8686435
• 摩尔折射率: 96.7583 cm^3
• 极化性: 37.824028 Å^3
• 极化表面积: 49.77 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: 3.09
• LOG S: -4.27
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7