1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 547908
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: n1n(ccc1C)CCC(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C18H22FN3O2/c1-14-6-12-22(20-14)13-9-18(23)21-10-7-17(8-11-21)24-16-4-2-15(19)3-5-16/h2-6,12,17H,7-11,13H2,1H3
• InChIKey: YGWGQPWFEVACCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 4-(4-fluorophenoxy)-1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6817198
• LogD (pH = 7.4): 1.6827812
• Log P: 1.6827948
• 摩尔折射率: 100.1531 cm^3
• 极化性: 34.066364 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.76
• LOG S: -3.97
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5