N,N-dimethyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-amine

• ChemBase编号: 633625
• 分子式: C14H21F3N4
• 平均质量: 302.3385496
• 单一同位素质量: 302.17183135
• SMILES: c1(N2CC(N(C)C)CCC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: CN(C1CCCN(C1)c1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C14H21F3N4/c1-20(2)12-4-3-9-21(10-12)13-18-8-6-11(19-13)5-7-14(15,16)17/h6,8,12H,3-5,7,9-10H2,1-2H3
• InChIKey: PUTIZSHOYUZMHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-amine
• 别名: N,N-dimethyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45789784
• LogD (pH = 7.4): 1.0911415
• Log P: 2.7874107
• 摩尔折射率: 76.9299 cm^3
• 极化性: 28.07229 Å^3
• 极化表面积: 32.26 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: 2.32
• LOG S: -2.38
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4