2-(3-hydroxypiperidin-1-yl)-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 626574
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CN2CC(O)CCC2)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CN1CCCC(C1)O
• InChI: InChI=1S/C19H28N2O4/c1-24-16-4-6-17(7-5-16)25-18-8-11-21(12-9-18)19(23)14-20-10-2-3-15(22)13-20/h4-7,15,18,22H,2-3,8-14H2,1H3
• InChIKey: PUGOVZOVYUCPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethanone
• 别名: 1-{2-[4-(4-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4283283
• LogD (pH = 7.4): 0.21543653
• Log P: 0.57856476
• 摩尔折射率: 95.6392 cm^3
• 极化性: 37.527954 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.32
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5