[1-(1-{[2-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol

• ChemBase编号: 333779
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: N1(C2CN(Cc3c(OC4CCCC4)cccc3)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C23H36N2O2/c26-18-19-11-14-25(15-12-19)21-7-5-13-24(17-21)16-20-6-1-4-10-23(20)27-22-8-2-3-9-22/h1,4,6,10,19,21-22,26H,2-3,5,7-9,11-18H2
• InChIKey: UTALIALXKKIXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[2-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(1-{[2-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• 别名: {1'-[2-(cyclopentyloxy)benzyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18551026
• LogD (pH = 7.4): 1.2690538
• Log P: 3.3745425
• 摩尔折射率: 111.2497 cm^3
• 极化性: 43.808838 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.12
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6