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

• ChemBase编号: 668930
• 分子式: C22H26N4S
• 平均质量: 378.53364
• 单一同位素质量: 378.18781785
• SMILES: n1c(csc1C)c1cc(N2CCC(CC2)NCCc2ncccc2)ccc1
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)N1CCC(CC1)NCCc1ccccn1
• InChI: InChI=1S/C22H26N4S/c1-17-25-22(16-27-17)18-5-4-7-21(15-18)26-13-9-20(10-14-26)24-12-8-19-6-2-3-11-23-19/h2-7,11,15-16,20,24H,8-10,12-14H2,1H3
• InChIKey: DKKRTLWDQGAMOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13599163
• LogD (pH = 7.4): 0.98595834
• Log P: 3.3652663
• 摩尔折射率: 111.6892 cm^3
• 极化性: 44.289368 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -2.48
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6