2-(4-{[3-(2-methylphenyl)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 579341
• 分子式: C26H37N3O
• 平均质量: 407.59148
• 单一同位素质量: 407.29366282
• SMILES: N1(C(CN(Cc2cc(c3c(C)cccc3)ccc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C26H37N3O/c1-21-6-3-4-9-26(21)23-8-5-7-22(18-23)19-28-15-16-29(25(20-28)12-17-30)24-10-13-27(2)14-11-24/h3-9,18,24-25,30H,10-17,19-20H2,1-2H3
• InChIKey: IPXJAGURLCJLLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2-methylphenyl)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(2-methylphenyl)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-[(2'-methyl-3-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): -2.4794118
• LogD (pH = 7.4): 0.7461971
• Log P: 3.3788397
• 摩尔折射率: 127.1072 cm^3
• 极化性: 50.838303 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: -1.4
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6