(1-{1-[(3-phenoxyphenyl)methyl]piperidin-3-yl}piperidin-4-yl)methanol

• ChemBase编号: 862445
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(C2CN(Cc3cc(Oc4ccccc4)ccc3)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H32N2O2/c27-19-20-11-14-26(15-12-20)22-7-5-13-25(18-22)17-21-6-4-10-24(16-21)28-23-8-2-1-3-9-23/h1-4,6,8-10,16,20,22,27H,5,7,11-15,17-19H2
• InChIKey: UFHUPVVEXLDLAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.043478556
• LogD (pH = 7.4): 1.4958066
• Log P: 3.6777992
• 摩尔折射率: 114.6141 cm^3
• 极化性: 44.998528 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: 4.25
• LOG S: -3.22
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6