pyridin-2-yl({1-[4-(pyridin-3-yl)pyrimidin-2-yl]piperidin-4-yl})methanol

• ChemBase编号: 500896
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(nc(c2cnccc2)ccn1)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C20H21N5O/c26-19(18-5-1-2-10-22-18)15-7-12-25(13-8-15)20-23-11-6-17(24-20)16-4-3-9-21-14-16/h1-6,9-11,14-15,19,26H,7-8,12-13H2
• InChIKey: CRCUPZIJEXJNBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridin-2-yl({1-[4-(pyridin-3-yl)pyrimidin-2-yl]piperidin-4-yl})methanol
• IUPAC传统名: pyridin-2-yl({1-[4-(pyridin-3-yl)pyrimidin-2-yl]piperidin-4-yl})methanol
• 别名: 2-pyridinyl{1-[4-(3-pyridinyl)-2-pyrimidinyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 13.552011
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.156432
• LogD (pH = 7.4): 2.2298725
• Log P: 2.2308578
• 摩尔折射率: 99.9253 cm^3
• 极化性: 39.373516 Å^3
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.4
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 4