N-({1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 373029
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(CC(=O)N2CC(CNC(=O)c3occc3)CCC2)sc(nc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccco1)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H23N3O3S/c1-12-16(25-13(2)20-12)9-17(22)21-7-3-5-14(11-21)10-19-18(23)15-6-4-8-24-15/h4,6,8,14H,3,5,7,9-11H2,1-2H3,(H,19,23)
• InChIKey: KFGPFCRNEJECHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide
• 别名: N-({1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.0257635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7417935
• LogD (pH = 7.4): 0.74364984
• Log P: 0.7436737
• 摩尔折射率: 95.6121 cm^3
• 极化性: 36.20642 Å^3
• 极化表面积: 75.44 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: 2.34
• LOG S: -4.48
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5