3-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-yl}propanamide

• ChemBase编号: 571707
• 分子式: C15H21F3N4O
• 平均质量: 330.3486496
• 单一同位素质量: 330.16674597
• SMILES: c1(N2CC(CCC(=O)N)CCC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: NC(=O)CCC1CCCN(C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H21F3N4O/c16-15(17,18)7-5-12-6-8-20-14(21-12)22-9-1-2-11(10-22)3-4-13(19)23/h6,8,11H,1-5,7,9-10H2,(H2,19,23)
• InChIKey: UYWQLXFYEUOVOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-yl}propanamide
• IUPAC传统名: 3-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-yl}propanamide
• 别名: 3-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.799963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2702997
• LogD (pH = 7.4): 2.2803636
• Log P: 2.2804935
• 摩尔折射率: 81.0028 cm^3
• 极化性: 29.69155 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.13
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 6