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

• ChemBase编号: 538937
• 分子式: C23H29ClN2O4
• 平均质量: 432.94036
• 单一同位素质量: 432.1815851
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)Oc1cc(Cl)ccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C23H29ClN2O4/c24-17-4-7-21(23(28)26-10-2-1-3-11-26)22(14-17)30-18-8-12-25(13-9-18)15-19-5-6-20(16-27)29-19/h4-7,14,18,27H,1-3,8-13,15-16H2
• InChIKey: RZQGFMVXHJKPAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39452413
• LogD (pH = 7.4): 2.0862725
• Log P: 2.532155
• 摩尔折射率: 117.4878 cm^3
• 极化性: 44.97976 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: 2.76
• LOG S: -4.75
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6