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

• ChemBase编号: 635202
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1c(sc(c1C)C)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H23N3O2S/c1-12-13(2)23-16(19-12)9-18-17(21)14-5-3-7-20(10-14)11-15-6-4-8-22-15/h4,6,8,14H,3,5,7,9-11H2,1-2H3,(H,18,21)
• InChIKey: ZBUQGUYVGUTOMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.265071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.023663
• LogD (pH = 7.4): 0.7275623
• Log P: 1.8543041
• 摩尔折射率: 90.7342 cm^3
• 极化性: 34.83942 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.49
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5