1-cyclopentyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-one

• ChemBase编号: 761177
• 分子式: C16H21F3N4O
• 平均质量: 342.3593496
• 单一同位素质量: 342.16674597
• SMILES: c1(N2CC(=O)N(CC2)C2CCCC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H21F3N4O/c17-16(18,19)7-5-12-6-8-20-15(21-12)22-9-10-23(14(24)11-22)13-3-1-2-4-13/h6,8,13H,1-5,7,9-11H2
• InChIKey: STALEKZABZWOBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-one
• 别名: 1-cyclopentyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.422192
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5967393
• LogD (pH = 7.4): 2.6046693
• Log P: 2.6047714
• 摩尔折射率: 83.844 cm^3
• 极化性: 30.805696 Å^3
• 极化表面积: 49.33 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: 2.53
• LOG S: -3.86
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4