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

• ChemBase编号: 406225
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: C(=O)(c1c(OC2CCN(Cc3ccc(cc3)OCCO)CC2)cccc1)N1CCCCC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C26H34N2O4/c29-18-19-31-22-10-8-21(9-11-22)20-27-16-12-23(13-17-27)32-25-7-3-2-6-24(25)26(30)28-14-4-1-5-15-28/h2-3,6-11,23,29H,1,4-5,12-20H2
• InChIKey: QDNVLYPIMNHIQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[4-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-[4-({4-[2-(1-piperidinylcarbonyl)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): 0.3017093
• LogD (pH = 7.4): 2.0740201
• Log P: 2.867439
• 摩尔折射率: 126.3542 cm^3
• 极化性: 48.7328 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: 2.91
• LOG S: -4.4
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8