{1-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 429227
• 分子式: C26H34FN5OS
• 平均质量: 483.6444632
• 单一同位素质量: 483.24680995
• SMILES: c1(C(=O)N2CCC(C(N(Cc3c(nn(c3)C)C)C)Cc3ccc(F)cc3)CC2)c(nc(s1)C)C
• Canonical SMILES: Fc1ccc(cc1)CC(N(Cc1cn(nc1C)C)C)C1CCN(CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C26H34FN5OS/c1-17-22(16-31(5)29-17)15-30(4)24(14-20-6-8-23(27)9-7-20)21-10-12-32(13-11-21)26(33)25-18(2)28-19(3)34-25/h6-9,16,21,24H,10-15H2,1-5H3
• InChIKey: VQPDZFPQDJHSHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: {1-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}[(1,3-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}-2-(4-fluorophenyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.03498847
• LogD (pH = 7.4): 1.3676918
• Log P: 3.303619
• 摩尔折射率: 146.5853 cm^3
• 极化性: 50.95613 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -5.14
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7