2-(3-propoxypiperidin-1-yl)-4-(pyridin-3-yl)pyrimidine

• ChemBase编号: 412041
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nc(c2cnccc2)ccn1)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C17H22N4O/c1-2-11-22-15-6-4-10-21(13-15)17-19-9-7-16(20-17)14-5-3-8-18-12-14/h3,5,7-9,12,15H,2,4,6,10-11,13H2,1H3
• InChIKey: SDCOEQQXSHUVMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-propoxypiperidin-1-yl)-4-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 2-(3-propoxypiperidin-1-yl)-4-(pyridin-3-yl)pyrimidine
• 别名: 2-(3-propoxy-1-piperidinyl)-4-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9250133
• LogD (pH = 7.4): 2.949566
• Log P: 2.949888
• 摩尔折射率: 87.2315 cm^3
• 极化性: 34.43959 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.98
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5