2-{4-[1-(3,5-dimethylphenyl)piperidin-4-yl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 342508
• 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(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C1CCN(CC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C26H38N4O/c1-20-15-21(2)17-26(16-20)28-10-7-24(8-11-28)30-13-12-29(25(19-30)9-14-31)18-23-6-4-5-22(3)27-23/h4-6,15-17,24-25,31H,7-14,18-19H2,1-3H3
• InChIKey: RBMFTKGRPXPNFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(3,5-dimethylphenyl)piperidin-4-yl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[1-(3,5-dimethylphenyl)piperidin-4-yl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[1-(3,5-dimethylphenyl)-4-piperidinyl]-1-[(6-methyl-2-pyridinyl)methyl]-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): 0.047945097
• LogD (pH = 7.4): 1.8323361
• Log P: 3.1313257
• 摩尔折射率: 129.4231 cm^3
• 极化性: 49.795692 Å^3
• 极化表面积: 42.84 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: 4.14
• LOG S: -4.38
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6