1-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 542910
• 分子式: C23H34N4O2S
• 平均质量: 430.60666
• 单一同位素质量: 430.24024735
• SMILES: n1c(oc(c1CN1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1)C)c1sccc1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1nc(oc1C)c1cccs1)C
• InChI: InChI=1S/C23H34N4O2S/c1-16(2)24-22(28)18-6-12-27(13-7-18)19-8-10-26(11-9-19)15-20-17(3)29-23(25-20)21-5-4-14-30-21/h4-5,14,16,18-19H,6-13,15H2,1-3H3,(H,24,28)
• InChIKey: RURYXYFPJYVLST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• 别名: N-isopropyl-1'-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.994188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6800565
• LogD (pH = 7.4): -0.11922086
• Log P: 2.2295187
• 摩尔折射率: 131.6484 cm^3
• 极化性: 47.448357 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.8
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5