1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 447218
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(ncc(s1)CN1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnc(s1)N(C)C)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C22H26N4O2S/c1-25(2)22-23-13-19(29-22)15-26-11-3-5-17(14-26)21(27)24-18-9-7-16(8-10-18)20-6-4-12-28-20/h4,6-10,12-13,17H,3,5,11,14-15H2,1-2H3,(H,24,27)
• InChIKey: CASJSJBKUUPHPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[4-(2-furyl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.626711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1752044
• LogD (pH = 7.4): 2.9481673
• Log P: 3.8689606
• 摩尔折射率: 117.5274 cm^3
• 极化性: 45.207886 Å^3
• 极化表面积: 61.61 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: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.37
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5