4-({5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}(methyl)amino)-2-methylbutan-2-ol

• ChemBase编号: 601581
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(=O)c2cnc(N(CCC(O)(C)C)C)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)N(CCC(O)(C)C)C
• InChI: InChI=1S/C19H31N3O3/c1-19(2,24)9-11-21(3)17-8-7-16(12-20-17)18(23)22-10-5-6-15(13-22)14-25-4/h7-8,12,15,24H,5-6,9-11,13-14H2,1-4H3
• InChIKey: FAZZWEIQYKGUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}(methyl)amino)-2-methylbutan-2-ol
• IUPAC传统名: 4-({5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}(methyl)amino)-2-methylbutan-2-ol
• 别名: 4-[(5-{[3-(methoxymethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)(methyl)amino]-2-methylbutan-2-ol

理论计算性质

JChem

• Acid pKa: 15.354387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.192818
• LogD (pH = 7.4): 1.2850966
• Log P: 1.2864202
• 摩尔折射率: 100.9244 cm^3
• 极化性: 37.934986 Å^3
• 极化表面积: 65.9 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: 0.78
• LOG S: -2.41
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7