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

• ChemBase编号: 860544
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c(csc1CCC)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: CCCc1scc(n1)CNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H25N3O2S/c1-2-5-17-20-15(13-24-17)10-19-18(22)14-6-3-8-21(11-14)12-16-7-4-9-23-16/h4,7,9,13-14H,2-3,5-6,8,10-12H2,1H3,(H,19,22)
• InChIKey: UDQVMXDVQYAPAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.750788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5407761
• LogD (pH = 7.4): 1.2069694
• Log P: 2.3535478
• 摩尔折射率: 94.9058 cm^3
• 极化性: 36.753925 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.16
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7