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

• ChemBase编号: 409861
• 分子式: C25H35N3O
• 平均质量: 393.5649
• 单一同位素质量: 393.27801276
• SMILES: N1(CC(N(CC1)C)CCO)C1CCN(c2cc(c3c(C)cccc3)ccc2)CC1
• Canonical SMILES: OCCC1CN(CCN1C)C1CCN(CC1)c1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C25H35N3O/c1-20-6-3-4-9-25(20)21-7-5-8-23(18-21)27-13-10-22(11-14-27)28-16-15-26(2)24(19-28)12-17-29/h3-9,18,22,24,29H,10-17,19H2,1-2H3
• InChIKey: CRWLOLBLXCZZGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-4-{1-[3-(2-methylphenyl)phenyl]piperidin-4-yl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-methyl-4-{1-[3-(2-methylphenyl)phenyl]piperidin-4-yl}piperazin-2-yl)ethanol
• 别名: 2-{1-methyl-4-[1-(2'-methyl-3-biphenylyl)-4-piperidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3356949
• LogD (pH = 7.4): 1.9830028
• Log P: 3.545487
• 摩尔折射率: 122.9931 cm^3
• 极化性: 48.58788 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.67
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5