2-[1-(propan-2-yl)piperidin-4-yl]-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 398393
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(nc(cs1)CNC(=O)CC1CCN(CC1)C(C)C)N1CCCC1
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H30N4OS/c1-14(2)21-9-5-15(6-10-21)11-17(23)19-12-16-13-24-18(20-16)22-7-3-4-8-22/h13-15H,3-12H2,1-2H3,(H,19,23)
• InChIKey: QTOLYKUIIDVXJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(propan-2-yl)piperidin-4-yl]-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(1-isopropyl-4-piperidinyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.507503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0302492
• LogD (pH = 7.4): 0.38024524
• Log P: 2.3048272
• 摩尔折射率: 99.5731 cm^3
• 极化性: 38.138874 Å^3
• 极化表面积: 48.47 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: 1.01
• LOG S: -2.62
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6