5-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 741864
• 分子式: C19H22FN3
• 平均质量: 311.3964832
• 单一同位素质量: 311.17977594
• SMILES: n1c(N(C)C)ccc(CN2CC=C(c3ccc(cc3)F)CC2)c1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H22FN3/c1-22(2)19-8-3-15(13-21-19)14-23-11-9-17(10-12-23)16-4-6-18(20)7-5-16/h3-9,13H,10-12,14H2,1-2H3
• InChIKey: NJCZUJUWWFPZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2573472
• LogD (pH = 7.4): 3.0340834
• Log P: 3.702424
• 摩尔折射率: 94.8839 cm^3
• 极化性: 35.17345 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.97
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4