1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(6-methylpyridin-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 565928
• 分子式: C23H28N4S
• 平均质量: 392.56022
• 单一同位素质量: 392.20346792
• SMILES: n1c(csc1C)c1cc(N2CCC(CC2)NCCc2nc(ccc2)C)ccc1
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)N1CCC(CC1)NCCc1cccc(n1)C
• InChI: InChI=1S/C23H28N4S/c1-17-5-3-7-21(25-17)9-12-24-20-10-13-27(14-11-20)22-8-4-6-19(15-22)23-16-28-18(2)26-23/h3-8,15-16,20,24H,9-14H2,1-2H3
• InChIKey: QKSNMELFXSGHJC-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-(6-methylpyridin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(6-methylpyridin-2-yl)ethyl]piperidin-4-amine
• 别名: N-[2-(6-methyl-2-pyridinyl)ethyl]-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21827812
• LogD (pH = 7.4): 1.0978025
• Log P: 3.4966366
• 摩尔折射率: 116.2807 cm^3
• 极化性: 46.056297 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: 3.82
• LOG S: -3.01
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6