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

• ChemBase编号: 615579
• 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)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)c1cccc(n1)C(O)C
• InChI: InChI=1S/C20H27N3O2/c1-15(24)18-6-5-7-19(21-18)22-12-13-23(20(2,3)14-22)16-8-10-17(25-4)11-9-16/h5-11,15,24H,12-14H2,1-4H3
• InChIKey: TUDMVRMUZSVVSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyridin-2-yl}ethan-1-ol
• IUPAC传统名: 1-{6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyridin-2-yl}ethanol
• 别名: 1-{6-[4-(4-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): 3.0565872
• LogD (pH = 7.4): 3.6042535
• Log P: 3.6186814
• 摩尔折射率: 101.4996 cm^3
• 极化性: 38.437725 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: 2.43
• LOG S: -3.77
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4