4-methyl-2-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrimidine

• ChemBase编号: 862648
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(N2CCC(CC2)Oc2cnccc2)nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C15H18N4O/c1-12-4-8-17-15(18-12)19-9-5-13(6-10-19)20-14-3-2-7-16-11-14/h2-4,7-8,11,13H,5-6,9-10H2,1H3
• InChIKey: SQMIFLBETWUDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-methyl-2-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrimidine
• 别名: 4-methyl-2-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3161304
• LogD (pH = 7.4): 1.4012938
• Log P: 1.4024743
• 摩尔折射率: 77.5157 cm^3
• 极化性: 29.294561 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.44
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3