4-{[4-(4-fluorophenoxy)piperidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 529702
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: n1c(nccc1CN1CCC(Oc2ccc(F)cc2)CC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H24FN3O/c1-14(2)19-21-10-7-16(22-19)13-23-11-8-18(9-12-23)24-17-5-3-15(20)4-6-17/h3-7,10,14,18H,8-9,11-13H2,1-2H3
• InChIKey: LAVPPWRPAVCEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-fluorophenoxy)piperidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-{[4-(4-fluorophenoxy)piperidin-1-yl]methyl}-2-isopropylpyrimidine
• 别名: 4-{[4-(4-fluorophenoxy)-1-piperidinyl]methyl}-2-isopropylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3472533
• LogD (pH = 7.4): 3.524354
• Log P: 3.6103554
• 摩尔折射率: 92.7692 cm^3
• 极化性: 35.752235 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.88
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5