2-{[4-(piperidin-1-yl)piperidin-1-yl]methyl}-4-(pyridin-3-yl)phenol

• ChemBase编号: 321441
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(cc(ccc1O)c1cnccc1)CN1CCC(N2CCCCC2)CC1
• Canonical SMILES: Oc1ccc(cc1CN1CCC(CC1)N1CCCCC1)c1cccnc1
• InChI: InChI=1S/C22H29N3O/c26-22-7-6-18(19-5-4-10-23-16-19)15-20(22)17-24-13-8-21(9-14-24)25-11-2-1-3-12-25/h4-7,10,15-16,21,26H,1-3,8-9,11-14,17H2
• InChIKey: RFGSOTWHEAUTRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(piperidin-1-yl)piperidin-1-yl]methyl}-4-(pyridin-3-yl)phenol
• IUPAC传统名: 2-{[4-(piperidin-1-yl)piperidin-1-yl]methyl}-4-(pyridin-3-yl)phenol
• 别名: 2-(1,4'-bipiperidin-1'-ylmethyl)-4-(3-pyridinyl)phenol

理论计算性质

JChem

• Acid pKa: 8.460792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5729983
• LogD (pH = 7.4): 0.23504636
• Log P: 1.4834733
• 摩尔折射率: 107.154 cm^3
• 极化性: 42.90493 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -2.97
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4