1-ethyl-3-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 433084
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: n1c(c(sc1CCC)CNC(=O)C1(CN(CCC1)CC)C)C
• Canonical SMILES: CCCc1sc(c(n1)C)CNC(=O)C1(C)CCCN(C1)CC
• InChI: InChI=1S/C17H29N3OS/c1-5-8-15-19-13(3)14(22-15)11-18-16(21)17(4)9-7-10-20(6-2)12-17/h5-12H2,1-4H3,(H,18,21)
• InChIKey: SBCOUDXOTDPNDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.534513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.75748295
• LogD (pH = 7.4): 0.39810687
• Log P: 2.663988
• 摩尔折射率: 92.0497 cm^3
• 极化性: 35.72431 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: 2.86
• LOG S: -4.0
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6