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

• ChemBase编号: 765012
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(cc(ncn1)C1CNCCC1)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: C1CCC(CN1)c1ncnc(c1)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C20H27N5O/c1-2-9-22-17(5-1)14-26-18-6-10-25(11-7-18)20-12-19(23-15-24-20)16-4-3-8-21-13-16/h1-2,5,9,12,15-16,18,21H,3-4,6-8,10-11,13-14H2
• InChIKey: WNZYXUXEGQBLAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5207722
• LogD (pH = 7.4): -0.5342846
• Log P: 1.692551
• 摩尔折射率: 102.7425 cm^3
• 极化性: 39.30382 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -0.53
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5