2-{1-[(6-methylpyridin-2-yl)methyl]-4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 722103
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: N1(CC(N(Cc2nc(ccc2)C)CC1)CCO)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C26H38N4O/c1-22-6-5-9-24(27-22)20-29-17-18-30(21-26(29)13-19-31)25-11-15-28(16-12-25)14-10-23-7-3-2-4-8-23/h2-9,25-26,31H,10-21H2,1H3
• InChIKey: XSKQDBHUHWBNDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-[(6-methyl-2-pyridinyl)methyl]-4-[1-(2-phenylethyl)-4-piperidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.770135
• LogD (pH = 7.4): -0.008665696
• Log P: 2.226497
• 摩尔折射率: 128.2098 cm^3
• 极化性: 50.27152 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.41
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 8