N-methyl-2-(1-propylpiperidin-4-yl)-N-[1-(1,3-thiazol-5-yl)ethyl]acetamide

• ChemBase编号: 385116
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: C(=O)(N(C(c1scnc1)C)C)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N(C(c1scnc1)C)C
• InChI: InChI=1S/C16H27N3OS/c1-4-7-19-8-5-14(6-9-19)10-16(20)18(3)13(2)15-11-17-12-21-15/h11-14H,4-10H2,1-3H3
• InChIKey: XQWSCVJLMYYTNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-propylpiperidin-4-yl)-N-[1-(1,3-thiazol-5-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-(1-propylpiperidin-4-yl)-N-[1-(1,3-thiazol-5-yl)ethyl]acetamide
• 别名: N-methyl-2-(1-propyl-4-piperidinyl)-N-[1-(1,3-thiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.436694
• LogD (pH = 7.4): -0.03853477
• Log P: 1.9039018
• 摩尔折射率: 87.8572 cm^3
• 极化性: 34.048866 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.53
• LOG S: -2.76
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6