3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-N,N-dimethyl-6-(4-methylthiophen-2-yl)pyridin-2-amine

• ChemBase编号: 326353
• 分子式: C24H24FN3OS
• 平均质量: 421.5302632
• 单一同位素质量: 421.16241162
• SMILES: c1(c(nc(c2scc(c2)C)cc1)N(C)C)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1ccc(nc1N(C)C)c1scc(c1)C
• InChI: InChI=1S/C24H24FN3OS/c1-16-14-22(30-15-16)21-9-8-20(23(26-21)27(2)3)24(29)28-12-10-18(11-13-28)17-4-6-19(25)7-5-17/h4-10,14-15H,11-13H2,1-3H3
• InChIKey: IHAVYHQGFJMDBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-N,N-dimethyl-6-(4-methylthiophen-2-yl)pyridin-2-amine
• IUPAC传统名: 3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-N,N-dimethyl-6-(4-methylthiophen-2-yl)pyridin-2-amine
• 别名: 3-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-N,N-dimethyl-6-(4-methyl-2-thienyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.377767
• LogD (pH = 7.4): 5.3826027
• Log P: 5.3826647
• 摩尔折射率: 121.9083 cm^3
• 极化性: 46.009487 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.73
• LOG S: -7.52
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3