3-phenyl-1-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-yl)propan-1-ol

• ChemBase编号: 670150
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: n1c(nccc1CN1CCC(CC1)C(CCc1ccccc1)O)C(C)C
• Canonical SMILES: OC(C1CCN(CC1)Cc1ccnc(n1)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O/c1-17(2)22-23-13-10-20(24-22)16-25-14-11-19(12-15-25)21(26)9-8-18-6-4-3-5-7-18/h3-7,10,13,17,19,21,26H,8-9,11-12,14-16H2,1-2H3
• InChIKey: JNNAYLSMKTWMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-yl)propan-1-ol
• IUPAC传统名: 1-{1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-4-yl}-3-phenylpropan-1-ol
• 别名: 1-{1-[(2-isopropyl-4-pyrimidinyl)methyl]-4-piperidinyl}-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5150347
• LogD (pH = 7.4): 3.9190817
• Log P: 4.082171
• 摩尔折射率: 106.7497 cm^3
• 极化性: 41.51234 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.99
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7