{6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridin-2-yl}methanol

• ChemBase编号: 719917
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)c2nc(CO)ccc2)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1cccc(n1)CO
• InChI: InChI=1S/C20H25N3O3/c1-20(2)14-22(19(25)18-6-4-5-15(13-24)21-18)11-12-23(20)16-7-9-17(26-3)10-8-16/h4-10,24H,11-14H2,1-3H3
• InChIKey: DPDFRYBCQMBNFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridin-2-yl}methanol
• IUPAC传统名: {6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridin-2-yl}methanol
• 别名: (6-{[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-2-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.140598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0175037
• LogD (pH = 7.4): 2.0310824
• Log P: 2.0312586
• 摩尔折射率: 100.7634 cm^3
• 极化性: 38.300396 Å^3
• 极化表面积: 65.9 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: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.14
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4