2-(4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 339766
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: n1c(csc1C)CN1CCN(C(=O)C2CCN(CC(=O)N)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C17H27N5O2S/c1-13-19-15(12-25-13)10-21-6-8-22(9-7-21)17(24)14-2-4-20(5-3-14)11-16(18)23/h12,14H,2-11H2,1H3,(H2,18,23)
• InChIKey: ROZGEIGZZDSSRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)acetamide
• 别名: 2-[4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}carbonyl)-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.977279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.944946
• LogD (pH = 7.4): -1.2182415
• Log P: -0.99034756
• 摩尔折射率: 97.682 cm^3
• 极化性: 37.85599 Å^3
• 极化表面积: 82.77 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: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.59
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 5