1-(furan-3-ylmethyl)-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 855334
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(c1c(OC2CCN(Cc3cocc3)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1cocc1)N1CCCCC1
• InChI: InChI=1S/C22H28N2O3/c25-22(24-11-4-1-5-12-24)20-6-2-3-7-21(20)27-19-8-13-23(14-9-19)16-18-10-15-26-17-18/h2-3,6-7,10,15,17,19H,1,4-5,8-9,11-14,16H2
• InChIKey: ZSAHBLIOGBMXCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(furan-3-ylmethyl)-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(3-furylmethyl)-4-[2-(1-piperidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5344751
• LogD (pH = 7.4): 2.2750251
• Log P: 2.8554578
• 摩尔折射率: 106.1121 cm^3
• 极化性: 40.61805 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.06
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5