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

• ChemBase编号: 423559
• 分子式: C22H26N4S
• 平均质量: 378.53364
• 单一同位素质量: 378.18781785
• SMILES: n1c(csc1C)c1cc(N2CCC(NCc3c(cncc3)C)CC2)ccc1
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)N1CCC(CC1)NCc1ccncc1C
• InChI: InChI=1S/C22H26N4S/c1-16-13-23-9-6-19(16)14-24-20-7-10-26(11-8-20)21-5-3-4-18(12-21)22-15-27-17(2)25-22/h3-6,9,12-13,15,20,24H,7-8,10-11,14H2,1-2H3
• InChIKey: WHVKALMQRGMBLN-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-[(3-methylpyridin-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[(3-methylpyridin-4-yl)methyl]piperidin-4-amine
• 别名: N-[(3-methyl-4-pyridinyl)methyl]-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): 0.37717396
• LogD (pH = 7.4): 1.4969532
• Log P: 3.560203
• 摩尔折射率: 112.5532 cm^3
• 极化性: 44.285866 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: 3.7
• LOG S: -2.81
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5