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

• ChemBase编号: 404536
• 分子式: C22H26N4S
• 平均质量: 378.53364
• 单一同位素质量: 378.18781785
• SMILES: n1c(csc1C)c1ccc(N2CCC(N(Cc3cnccc3)C)CC2)cc1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)c1csc(n1)C)Cc1cccnc1
• InChI: InChI=1S/C22H26N4S/c1-17-24-22(16-27-17)19-5-7-21(8-6-19)26-12-9-20(10-13-26)25(2)15-18-4-3-11-23-14-18/h3-8,11,14,16,20H,9-10,12-13,15H2,1-2H3
• InChIKey: DDUHEHUHNPHLGL-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-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-methyl-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: N-methyl-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26520184
• LogD (pH = 7.4): 1.8935802
• Log P: 3.4298296
• 摩尔折射率: 112.8067 cm^3
• 极化性: 44.359627 Å^3
• 极化表面积: 32.26 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: 3.71
• LOG S: -2.82
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5