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

• ChemBase编号: 592194
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3ccc(cc3)OCCO)CCC2)CC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C25H35N3O3/c1-30-25-7-3-2-6-24(25)28-15-13-27(14-16-28)22-5-4-12-26(20-22)19-21-8-10-23(11-9-21)31-18-17-29/h2-3,6-11,22,29H,4-5,12-20H2,1H3
• InChIKey: DTMGVDWBNKLNRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12613948
• LogD (pH = 7.4): 1.5942225
• Log P: 3.1316469
• 摩尔折射率: 125.5983 cm^3
• 极化性: 48.57326 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.98
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7