3-{[(1-phenylpiperidin-4-yl)amino]methyl}piperidin-3-ol

• ChemBase编号: 779688
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(CCC(NCC2(O)CNCCC2)CC1)c1ccccc1
• Canonical SMILES: OC1(CCCNC1)CNC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C17H27N3O/c21-17(9-4-10-18-13-17)14-19-15-7-11-20(12-8-15)16-5-2-1-3-6-16/h1-3,5-6,15,18-19,21H,4,7-14H2
• InChIKey: LMBYNAKOPSQCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-phenylpiperidin-4-yl)amino]methyl}piperidin-3-ol
• IUPAC传统名: 3-{[(1-phenylpiperidin-4-yl)amino]methyl}piperidin-3-ol
• 别名: 3-{[(1-phenylpiperidin-4-yl)amino]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.0598755
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.669663
• LogD (pH = 7.4): -2.425297
• Log P: 1.0598757
• 摩尔折射率: 86.7605 cm^3
• 极化性: 33.952644 Å^3
• 极化表面积: 47.53 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: 3
• 质子供体: 3
• Log P: 0.99
• LOG S: -1.15
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 4