N-[(4-ethynylphenyl)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine

• ChemBase编号: 406637
• 分子式: C20H20F3N3
• 平均质量: 359.3881096
• 单一同位素质量: 359.16093232
• SMILES: C(c1cnc(N2CC(NCc3ccc(C#C)cc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: C#Cc1ccc(cc1)CNC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C20H20F3N3/c1-2-15-5-7-16(8-6-15)12-24-18-4-3-11-26(14-18)19-10-9-17(13-25-19)20(21,22)23/h1,5-10,13,18,24H,3-4,11-12,14H2
• InChIKey: RDDCKIJCZLIPGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethynylphenyl)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• IUPAC传统名: N-[(4-ethynylphenyl)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• 别名: N-(4-ethynylbenzyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1533461
• LogD (pH = 7.4): 2.3379092
• Log P: 4.3123927
• 摩尔折射率: 94.3374 cm^3
• 极化性: 35.538483 Å^3
• 极化表面积: 28.16 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: 2
• 质子供体: 1
• Log P: 4.69
• LOG S: -5.94
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5