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

• ChemBase编号: 534622
• 分子式: C21H24N4S
• 平均质量: 364.50706
• 单一同位素质量: 364.17216779
• SMILES: n1c(csc1C)c1ccc(N2CCC(NCc3cnccc3)CC2)cc1
• Canonical SMILES: Cc1scc(n1)c1ccc(cc1)N1CCC(CC1)NCc1cccnc1
• InChI: InChI=1S/C21H24N4S/c1-16-24-21(15-26-16)18-4-6-20(7-5-18)25-11-8-19(9-12-25)23-14-17-3-2-10-22-13-17/h2-7,10,13,15,19,23H,8-9,11-12,14H2,1H3
• InChIKey: HBCCACCJAPSHDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.096572615
• LogD (pH = 7.4): 1.1467444
• Log P: 3.0467818
• 摩尔折射率: 107.512 cm^3
• 极化性: 42.51379 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 3.25
• LOG S: -2.32
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5