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

• ChemBase编号: 367652
• 分子式: C22H27N5S
• 平均质量: 393.54828
• 单一同位素质量: 393.19871689
• SMILES: n1c(csc1C)CN(C1CCN(c2cc(c3nc(ncc3)C)ccc2)CC1)C
• Canonical SMILES: Cc1scc(n1)CN(C1CCN(CC1)c1cccc(c1)c1ccnc(n1)C)C
• InChI: InChI=1S/C22H27N5S/c1-16-23-10-7-22(24-16)18-5-4-6-21(13-18)27-11-8-20(9-12-27)26(3)14-19-15-28-17(2)25-19/h4-7,10,13,15,20H,8-9,11-12,14H2,1-3H3
• InChIKey: RJKMKSPGLHRHIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3460213
• LogD (pH = 7.4): 3.0562608
• Log P: 3.5124876
• 摩尔折射率: 115.7301 cm^3
• 极化性: 45.221306 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.87
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5