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

• ChemBase编号: 580110
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: C(=O)(c1c(OC2CCN(Cc3oc(cc3)CO)CC2)cccc1)N1CCCCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C23H30N2O4/c26-17-20-9-8-19(28-20)16-24-14-10-18(11-15-24)29-22-7-3-2-6-21(22)23(27)25-12-4-1-5-13-25/h2-3,6-9,18,26H,1,4-5,10-17H2
• InChIKey: PDNDIVCDPFQDJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)furan-2-yl]methanol
• 别名: [5-({4-[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): -0.25123096
• LogD (pH = 7.4): 1.4535072
• Log P: 1.9281104
• 摩尔折射率: 112.683 cm^3
• 极化性: 43.08205 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: -4.03
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6