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

• ChemBase编号: 549806
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: N1(CC(N(Cc2nc(ccc2)C)CC1)CCO)C1CCN(CC1)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H34N4O/c1-20-6-5-7-21(25-20)18-27-15-16-28(19-24(27)12-17-29)23-10-13-26(14-11-23)22-8-3-2-4-9-22/h2-9,23-24,29H,10-19H2,1H3
• InChIKey: SRRRHHSBLMTAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(1-phenylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(1-phenylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-(1-phenyl-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): -0.9463019
• LogD (pH = 7.4): 0.83465004
• Log P: 2.104483
• 摩尔折射率: 119.3407 cm^3
• 极化性: 46.26369 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: 3.02
• LOG S: -3.19
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6