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

• ChemBase编号: 589851
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(Cc3ccc(cc3)OCCO)CCC2)CC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H35N3O2/c1-21-5-2-3-7-25(21)28-15-13-27(14-16-28)23-6-4-12-26(20-23)19-22-8-10-24(11-9-22)30-18-17-29/h2-3,5,7-11,23,29H,4,6,12-20H2,1H3
• InChIKey: JJWXTZLXVOEFTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45503148
• LogD (pH = 7.4): 2.1914828
• Log P: 3.8027396
• 摩尔折射率: 124.1763 cm^3
• 极化性: 47.834023 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7