2-methyl-4-[1-(oxolan-3-ylmethyl)piperidin-4-yl]pyrimidine

• ChemBase编号: 411842
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: n1c(C2CCN(CC3COCC3)CC2)ccnc1C
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C15H23N3O/c1-12-16-6-2-15(17-12)14-3-7-18(8-4-14)10-13-5-9-19-11-13/h2,6,13-14H,3-5,7-11H2,1H3
• InChIKey: KNPJDLJZRZTDDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.329782
• LogD (pH = 7.4): -0.9207873
• Log P: 1.1472286
• 摩尔折射率: 76.2582 cm^3
• 极化性: 29.400244 Å^3
• 极化表面积: 38.25 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: 0.14
• LOG S: -0.22
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3