[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase编号: 835830
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(N2CCC(C(c3ncccc3)O)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C17H22N4O/c1-12-11-13(2)20-17(19-12)21-9-6-14(7-10-21)16(22)15-5-3-4-8-18-15/h3-5,8,11,14,16,22H,6-7,9-10H2,1-2H3
• InChIKey: TVWQOQABWRROBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC传统名: [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl](pyridin-2-yl)methanol
• 别名: [1-(4,6-dimethyl-2-pyrimidinyl)-4-piperidinyl](2-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.552011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5112016
• LogD (pH = 7.4): 1.6758305
• Log P: 1.6781949
• 摩尔折射率: 86.501 cm^3
• 极化性: 32.835594 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.33
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3