1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 711186
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(C(=O)N2CCC(C(=O)NCc3occc3)CC2)c(nc(s1)CC)C
• Canonical SMILES: CCc1sc(c(n1)C)C(=O)N1CCC(CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C18H23N3O3S/c1-3-15-20-12(2)16(25-15)18(23)21-8-6-13(7-9-21)17(22)19-11-14-5-4-10-24-14/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,19,22)
• InChIKey: SITLSWFPXCEACS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.124724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2919347
• LogD (pH = 7.4): 1.2920034
• Log P: 1.2920051
• 摩尔折射率: 95.6857 cm^3
• 极化性: 36.21581 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: 0.49
• LOG S: -2.25
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5