1-{6-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyridin-2-yl}ethan-1-ol

• ChemBase编号: 572935
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(CN(c2nc(C(O)C)ccc2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)c1cccc(n1)C(O)C
• InChI: InChI=1S/C20H27N3O2/c1-15(24)16-8-7-11-19(21-16)22-12-13-23(20(2,3)14-22)17-9-5-6-10-18(17)25-4/h5-11,15,24H,12-14H2,1-4H3
• InChIKey: RNQWUIYGKWFXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyridin-2-yl}ethan-1-ol
• IUPAC传统名: 1-{6-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyridin-2-yl}ethanol
• 别名: 1-{6-[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-2-pyridinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.157487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0639603
• LogD (pH = 7.4): 3.6043644
• Log P: 3.6186814
• 摩尔折射率: 101.4996 cm^3
• 极化性: 38.4399 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.94
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4