1-{2-[4-(3-fluorophenoxy)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 483988
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: n1c(N2CCC(Oc3cc(F)ccc3)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C19H23FN4O2/c20-14-2-1-3-17(12-14)26-16-6-10-23(11-7-16)19-21-8-4-18(22-19)24-9-5-15(25)13-24/h1-4,8,12,15-16,25H,5-7,9-11,13H2
• InChIKey: HDFBAIDWKLMJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(3-fluorophenoxy)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[4-(3-fluorophenoxy)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[4-(3-fluorophenoxy)-1-piperidinyl]-4-pyrimidinyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4411902
• LogD (pH = 7.4): 2.4773767
• Log P: 2.5920796
• 摩尔折射率: 98.8985 cm^3
• 极化性: 36.518402 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.05
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4