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

• ChemBase编号: 862552
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: n1c(c(sc1C)CNC(=O)CC1CCN(CC1)CCC)C
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCc1sc(nc1C)C
• InChI: InChI=1S/C16H27N3OS/c1-4-7-19-8-5-14(6-9-19)10-16(20)17-11-15-12(2)18-13(3)21-15/h14H,4-11H2,1-3H3,(H,17,20)
• InChIKey: ZQVUIMDROQMSQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.624766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8240576
• LogD (pH = 7.4): -0.42437056
• Log P: 1.5180856
• 摩尔折射率: 87.5739 cm^3
• 极化性: 33.88464 Å^3
• 极化表面积: 45.23 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: 2.02
• LOG S: -3.18
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6