2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 725529
• 分子式: C18H27F3N4
• 平均质量: 356.4289896
• 单一同位素质量: 356.21878154
• SMILES: c1(N2CCC(C(N3CCCC3)C)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C18H27F3N4/c1-14(24-10-2-3-11-24)15-6-12-25(13-7-15)17-22-9-5-16(23-17)4-8-18(19,20)21/h5,9,14-15H,2-4,6-8,10-13H2,1H3
• InChIKey: PQWZNOQNPDVXPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11443897
• LogD (pH = 7.4): 0.56832504
• Log P: 3.6129808
• 摩尔折射率: 93.9285 cm^3
• 极化性: 34.650356 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.0
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5