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

• ChemBase编号: 439337
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: n1c(csc1CN1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1scc(n1)C(C)C)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C23H27N3O2S/c1-16(2)20-15-29-22(25-20)14-26-11-3-5-18(13-26)23(27)24-19-9-7-17(8-10-19)21-6-4-12-28-21/h4,6-10,12,15-16,18H,3,5,11,13-14H2,1-2H3,(H,24,27)
• InChIKey: CDWYDAWLSQTOKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.626708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3981626
• LogD (pH = 7.4): 4.0366473
• Log P: 4.3922863
• 摩尔折射率: 116.9613 cm^3
• 极化性: 45.837196 Å^3
• 极化表面积: 58.37 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: 4.86
• LOG S: -5.8
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5