2-[3-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 833909
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(Cc3cc(OCCO)ccc3)CC2)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H37N3O3/c28-16-17-30-23-5-3-4-20(18-23)19-25-12-8-22(9-13-25)26-14-6-21(7-15-26)24(29)27-10-1-2-11-27/h3-5,18,21-22,28H,1-2,6-17,19H2
• InChIKey: JAVBEJNUKWEEHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[3-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-(3-{[4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidin-1'-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.539279
• LogD (pH = 7.4): -1.2630985
• Log P: 1.212993
• 摩尔折射率: 120.3458 cm^3
• 极化性: 46.84369 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.12
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7