N-[1-(3-phenylpropyl)piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 793232
• 分子式: C19H23F3N4
• 平均质量: 364.4079296
• 单一同位素质量: 364.18748142
• SMILES: C(c1nc(ncc1)NC1CN(CCCc2ccccc2)CCC1)(F)(F)F
• Canonical SMILES: FC(c1ccnc(n1)NC1CCCN(C1)CCCc1ccccc1)(F)F
• InChI: InChI=1S/C19H23F3N4/c20-19(21,22)17-10-11-23-18(25-17)24-16-9-5-13-26(14-16)12-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-11,16H,4-5,8-9,12-14H2,(H,23,24,25)
• InChIKey: OASJEEGTLJCSRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-phenylpropyl)piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-[1-(3-phenylpropyl)piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-[1-(3-phenylpropyl)-3-piperidinyl]-4-(trifluoromethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.347935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2603619
• LogD (pH = 7.4): 2.898366
• Log P: 4.4069104
• 摩尔折射率: 97.6627 cm^3
• 极化性: 35.717022 Å^3
• 极化表面积: 41.05 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: 3.94
• LOG S: -4.21
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6