N-methyl-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine

• ChemBase编号: 366097
• 分子式: C21H27N5S
• 平均质量: 381.53758
• 单一同位素质量: 381.19871689
• SMILES: n1c(csc1C)c1ccc(N2CCC(N(Cc3cn(nc3)C)C)CC2)cc1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)c1csc(n1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C21H27N5S/c1-16-23-21(15-27-16)18-4-6-20(7-5-18)26-10-8-19(9-11-26)24(2)13-17-12-22-25(3)14-17/h4-7,12,14-15,19H,8-11,13H2,1-3H3
• InChIKey: TZAXPKFOVJUFDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: N-methyl-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine
• 别名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.025490258
• LogD (pH = 7.4): 1.7224818
• Log P: 3.0753622
• 摩尔折射率: 123.867 cm^3
• 极化性: 43.803474 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.81
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5