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

• ChemBase编号: 446624
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C(=O)(c1c(OC2CCN(Cc3ccc(cc3)OCCO)CC2)cccc1)N1CCCC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCC1
• InChI: InChI=1S/C25H32N2O4/c28-17-18-30-21-9-7-20(8-10-21)19-26-15-11-22(12-16-26)31-24-6-2-1-5-23(24)25(29)27-13-3-4-14-27/h1-2,5-10,22,28H,3-4,11-19H2
• InChIKey: HYGQWIQFRFGRJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14285932
• LogD (pH = 7.4): 1.6294515
• Log P: 2.4228704
• 摩尔折射率: 121.7532 cm^3
• 极化性: 46.89139 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.21
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8