N-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]methyl}-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 397757
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: n1c(sc(c1C)CNC(=O)CCC1CN(CCC1)C)C(C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H29N3OS/c1-12(2)17-19-13(3)15(22-17)10-18-16(21)8-7-14-6-5-9-20(4)11-14/h12,14H,5-11H2,1-4H3,(H,18,21)
• InChIKey: GBDVNGDTLYNYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]methyl}-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)methyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.6527815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8398585
• LogD (pH = 7.4): 0.7101707
• Log P: 2.4047997
• 摩尔折射率: 92.0267 cm^3
• 极化性: 35.724403 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: 2.19
• LOG S: -3.43
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6