{1-[6-(dimethylamino)pyrazin-2-yl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 637066
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: n1c(N2CC(Cc3ccc(F)cc3)(CO)CCC2)cncc1N(C)C
• Canonical SMILES: OCC1(CCCN(C1)c1cncc(n1)N(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O/c1-23(2)17-11-21-12-18(22-17)24-9-3-8-19(13-24,14-25)10-15-4-6-16(20)7-5-15/h4-7,11-12,25H,3,8-10,13-14H2,1-2H3
• InChIKey: QXEKEMVYBGOUHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[6-(dimethylamino)pyrazin-2-yl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[6-(dimethylamino)pyrazin-2-yl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-[6-(dimethylamino)pyrazin-2-yl]-3-(4-fluorobenzyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9734871
• LogD (pH = 7.4): 2.9765084
• Log P: 2.976547
• 摩尔折射率: 98.9272 cm^3
• 极化性: 36.461155 Å^3
• 极化表面积: 52.49 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: 3.66
• LOG S: -4.84
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5