(1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol

• ChemBase编号: 553342
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(ncc(CN2CCC(C(c3ncccc3)O)CC2)cn1)N1CCOCC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C20H27N5O2/c26-19(18-3-1-2-6-21-18)17-4-7-24(8-5-17)15-16-13-22-20(23-14-16)25-9-11-27-12-10-25/h1-3,6,13-14,17,19,26H,4-5,7-12,15H2
• InChIKey: YSDNODLJHUXECE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol
• IUPAC传统名: (1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol
• 别名: {1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.552053
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.92936146
• LogD (pH = 7.4): 0.75607204
• Log P: 1.1383508
• 摩尔折射率: 104.9352 cm^3
• 极化性: 40.0082 Å^3
• 极化表面积: 74.61 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: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: 0.35
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 5