N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 413566
• 分子式: C18H26N4S
• 平均质量: 330.49084
• 单一同位素质量: 330.18781785
• SMILES: n1c(c(sc1C)CNC1CCN(Cc2ncccc2)CC1)CC
• Canonical SMILES: CCc1nc(sc1CNC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C18H26N4S/c1-3-17-18(23-14(2)21-17)12-20-15-7-10-22(11-8-15)13-16-6-4-5-9-19-16/h4-6,9,15,20H,3,7-8,10-13H2,1-2H3
• InChIKey: JMKFASOFKZFXGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.848711
• LogD (pH = 7.4): 1.8189586E-4
• Log P: 1.8928763
• 摩尔折射率: 95.3422 cm^3
• 极化性: 37.368786 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -0.74
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6