2-methyl-4-{1-[(3-phenyloxolan-3-yl)methyl]piperidin-4-yl}pyrimidine

• ChemBase编号: 525059
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C1(CN2CCC(c3nc(ncc3)C)CC2)(c2ccccc2)COCC1
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)CC1(CCOC1)c1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-17-22-11-7-20(23-17)18-8-12-24(13-9-18)15-21(10-14-25-16-21)19-5-3-2-4-6-19/h2-7,11,18H,8-10,12-16H2,1H3
• InChIKey: HPSQBPVHIPJQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{1-[(3-phenyloxolan-3-yl)methyl]piperidin-4-yl}pyrimidine
• IUPAC传统名: 2-methyl-4-{1-[(3-phenyloxolan-3-yl)methyl]piperidin-4-yl}pyrimidine
• 别名: 2-methyl-4-{1-[(3-phenyltetrahydrofuran-3-yl)methyl]piperidin-4-yl}pyrimidine

理论计算性质

Provided by Chembridge

• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.31

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.59421533
• LogD (pH = 7.4): 0.89240706
• Log P: 2.8391514
• 摩尔折射率: 100.6961 cm^3
• 极化性: 38.925987 Å^3
• 极化表面积: 38.25 Å^2