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

• ChemBase编号: 569039
• 分子式: C22H26N4S
• 平均质量: 378.53364
• 单一同位素质量: 378.18781785
• SMILES: N1(c2cc(c3ncsc3)ccc2)CCC(N(Cc2nc(ccc2)C)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)c1cscn1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H26N4S/c1-17-5-3-7-19(24-17)14-25(2)20-9-11-26(12-10-20)21-8-4-6-18(13-21)22-15-27-16-23-22/h3-8,13,15-16,20H,9-12,14H2,1-2H3
• InChIKey: HYCIMCZKCVNSOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(6-methylpyridin-2-yl)methyl]-1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-methyl-N-[(6-methylpyridin-2-yl)methyl]-1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• 别名: N-methyl-N-[(6-methylpyridin-2-yl)methyl]-1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92926395
• LogD (pH = 7.4): 2.707434
• Log P: 3.519607
• 摩尔折射率: 112.4353 cm^3
• 极化性: 44.371918 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 3.71
• LOG S: -2.82
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5