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

• ChemBase编号: 685983
• 分子式: C22H27N5S
• 平均质量: 393.54828
• 单一同位素质量: 393.19871689
• SMILES: n1c(scc1C)C(NC1CCN(c2cc(c3nc(ncc3)C)ccc2)CC1)C
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)N1CCC(CC1)NC(c1scc(n1)C)C
• InChI: InChI=1S/C22H27N5S/c1-15-14-28-22(24-15)16(2)25-19-8-11-27(12-9-19)20-6-4-5-18(13-20)21-7-10-23-17(3)26-21/h4-7,10,13-14,16,19,25H,8-9,11-12H2,1-3H3
• InChIKey: XSODBAWEXJVMOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.019231
• LogD (pH = 7.4): 2.7857604
• Log P: 3.6290278
• 摩尔折射率: 114.9293 cm^3
• 极化性: 45.221554 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 3.13
• LOG S: -3.73
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5