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

• ChemBase编号: 532757
• 分子式: C19H28N4S
• 平均质量: 344.51742
• 单一同位素质量: 344.20346792
• SMILES: n1c(scc1CN(C1CCN(CC1)C)CCc1ccccc1)NC
• Canonical SMILES: CNc1scc(n1)CN(C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C19H28N4S/c1-20-19-21-17(15-24-19)14-23(18-9-11-22(2)12-10-18)13-8-16-6-4-3-5-7-16/h3-7,15,18H,8-14H2,1-2H3,(H,20,21)
• InChIKey: WDVSMZKACIZWEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.687521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5441722
• LogD (pH = 7.4): 1.0166929
• Log P: 2.8518758
• 摩尔折射率: 103.7727 cm^3
• 极化性: 39.494156 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.29
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 7