1-(carbamoylmethyl)-N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 673099
• 分子式: C18H21FN4O2S
• 平均质量: 376.4483432
• 单一同位素质量: 376.13692515
• SMILES: n1c(csc1CNC(=O)C1CCN(CC(=O)N)CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O2S/c19-14-3-1-12(2-4-14)15-11-26-17(22-15)9-21-18(25)13-5-7-23(8-6-13)10-16(20)24/h1-4,11,13H,5-10H2,(H2,20,24)(H,21,25)
• InChIKey: MDDLEIUQAHFCLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.980746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8526601
• LogD (pH = 7.4): 0.7117783
• Log P: 0.9832642
• 摩尔折射率: 97.1243 cm^3
• 极化性: 38.52067 Å^3
• 极化表面积: 88.32 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: 2
• Log P: 0.95
• LOG S: -2.76
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6