methyl 6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine-4-carboxylate

• ChemBase编号: 516386
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(N2CC(OCc3ncccc3)CCC2)cc(C(=O)OC)ncn1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C17H20N4O3/c1-23-17(22)15-9-16(20-12-19-15)21-8-4-6-14(10-21)24-11-13-5-2-3-7-18-13/h2-3,5,7,9,12,14H,4,6,8,10-11H2,1H3
• InChIKey: VXXAFUIIWVSFKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine-4-carboxylate
• 别名: methyl 6-[3-(2-pyridinylmethoxy)-1-piperidinyl]-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.939933
• LogD (pH = 7.4): 1.9483178
• Log P: 1.9484258
• 摩尔折射率: 89.3059 cm^3
• 极化性: 33.839924 Å^3
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -0.98
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 6