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

• ChemBase编号: 520680
• 分子式: C19H28N4S
• 平均质量: 344.51742
• 单一同位素质量: 344.20346792
• SMILES: n1c(scc1CN1C(c2ccc(CN(C)C)cc2)CCCC1)NC
• Canonical SMILES: CNc1scc(n1)CN1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C19H28N4S/c1-20-19-21-17(14-24-19)13-23-11-5-4-6-18(23)16-9-7-15(8-10-16)12-22(2)3/h7-10,14,18H,4-6,11-13H2,1-3H3,(H,20,21)
• InChIKey: MAKLXCHQABVMAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.687489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5853193
• LogD (pH = 7.4): 1.5968887
• Log P: 3.3879385
• 摩尔折射率: 103.9215 cm^3
• 极化性: 39.564068 Å^3
• 极化表面积: 31.4 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: 2.31
• LOG S: -2.68
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 6