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

• ChemBase编号: 620207
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(ncc(CN2CCC(C(c3ncccc3)O)CC2)cn1)C1CCCCC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H30N4O/c27-21(20-8-4-5-11-23-20)18-9-12-26(13-10-18)16-17-14-24-22(25-15-17)19-6-2-1-3-7-19/h4-5,8,11,14-15,18-19,21,27H,1-3,6-7,9-10,12-13,16H2
• InChIKey: YFMJZRJFLMEEJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: {1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• 别名: {1-[(2-cyclohexylpyrimidin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0153035
• LogD (pH = 7.4): 2.6932344
• Log P: 3.0581496
• 摩尔折射率: 107.3127 cm^3
• 极化性: 41.781715 Å^3
• 极化表面积: 62.14 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: 1.55
• LOG S: -0.89
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5