2-(4-{[4-(2-methylphenyl)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 858353
• 分子式: C26H37N3O
• 平均质量: 407.59148
• 单一同位素质量: 407.29366282
• SMILES: N1(C(CN(CC1)Cc1ccc(c2c(C)cccc2)cc1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C26H37N3O/c1-21-5-3-4-6-26(21)23-9-7-22(8-10-23)19-28-16-17-29(25(20-28)13-18-30)24-11-14-27(2)15-12-24/h3-10,24-25,30H,11-20H2,1-2H3
• InChIKey: LYMRGEPJOZHWFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4066074
• LogD (pH = 7.4): 0.8128526
• Log P: 3.3788397
• 摩尔折射率: 127.1072 cm^3
• 极化性: 50.838043 Å^3
• 极化表面积: 29.95 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: -2.38
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6