methyl(pyridin-4-ylmethyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine

• ChemBase编号: 773156
• 分子式: C22H28F3N3
• 平均质量: 391.4730296
• 单一同位素质量: 391.22353257
• SMILES: C(c1cc(CCN2CC(CN(Cc3ccncc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccncc1)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N3/c1-27(15-19-7-10-26-11-8-19)16-20-5-3-12-28(17-20)13-9-18-4-2-6-21(14-18)22(23,24)25/h2,4,6-8,10-11,14,20H,3,5,9,12-13,15-17H2,1H3
• InChIKey: OHSPSYPAXURQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyridin-4-ylmethyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• IUPAC传统名: methyl(pyridin-4-ylmethyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• 别名: N-methyl-1-(4-pyridinyl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2268391
• LogD (pH = 7.4): 1.4810731
• Log P: 4.1169167
• 摩尔折射率: 107.9554 cm^3
• 极化性: 40.597916 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.97
• LOG S: -3.9
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7