[3-(2-phenylethyl)-1-(pyrimidin-2-yl)piperidin-3-yl]methanol

• ChemBase编号: 456690
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(c2ncccn2)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccn1)CCc1ccccc1
• InChI: InChI=1S/C18H23N3O/c22-15-18(10-8-16-6-2-1-3-7-16)9-4-13-21(14-18)17-19-11-5-12-20-17/h1-3,5-7,11-12,22H,4,8-10,13-15H2
• InChIKey: RSWPNOQDZKTQAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-phenylethyl)-1-(pyrimidin-2-yl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-phenylethyl)-1-(pyrimidin-2-yl)piperidin-3-yl]methanol
• 别名: [3-(2-phenylethyl)-1-pyrimidin-2-ylpiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.069889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1698558
• LogD (pH = 7.4): 3.1720474
• Log P: 3.1720753
• 摩尔折射率: 89.1803 cm^3
• 极化性: 33.822376 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5