2-[1-(1-methylpiperidin-4-yl)-4-(1-phenylpiperidin-4-yl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 822089
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: N1(C(CN(C2CCN(CC2)c2ccccc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H38N4O/c1-24-12-7-22(8-13-24)27-17-16-26(19-23(27)11-18-28)21-9-14-25(15-10-21)20-5-3-2-4-6-20/h2-6,21-23,28H,7-19H2,1H3
• InChIKey: VYVFYTVGQHPMNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-(1-phenylpiperidin-4-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)-4-(1-phenylpiperidin-4-yl)piperazin-2-yl]ethanol
• 别名: 2-[1-(1-methyl-4-piperidinyl)-4-(1-phenyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.792908
• LogD (pH = 7.4): -1.6042489
• Log P: 1.4116462
• 摩尔折射率: 118.2668 cm^3
• 极化性: 45.810753 Å^3
• 极化表面积: 33.19 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: 1
• Log P: 0.93
• LOG S: -1.68
• 极化表面积: 33.19 Å^2
• 可自由旋转的化学键: 5