[5-({4-[4-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 693893
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: C(=O)(N1CCCCC1)c1ccc(OC2CCN(Cc3oc(cc3)CO)CC2)cc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H30N2O4/c26-17-22-9-8-21(29-22)16-24-14-10-20(11-15-24)28-19-6-4-18(5-7-19)23(27)25-12-2-1-3-13-25/h4-9,20,26H,1-3,10-17H2
• InChIKey: RXFCKYNSQXWJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({4-[4-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({4-[4-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)furan-2-yl]methanol
• 别名: [5-({4-[4-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.726012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2990918
• LogD (pH = 7.4): 1.4191772
• Log P: 1.9281104
• 摩尔折射率: 112.683 cm^3
• 极化性: 43.07936 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.13
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6