N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 426979
• 分子式: C24H36N4O2S
• 平均质量: 444.63324
• 单一同位素质量: 444.25589741
• SMILES: n1c(oc(c1CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1)C)c1sccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C24H36N4O2S/c1-3-28-12-4-6-20(28)16-25-23(29)9-8-19-10-13-27(14-11-19)17-21-18(2)30-24(26-21)22-7-5-15-31-22/h5,7,15,19-20H,3-4,6,8-14,16-17H2,1-2H3,(H,25,29)
• InChIKey: KQZAPXGPTTVCQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.8809602
• Log P: 2.9035168
• 摩尔折射率: 136.1849 cm^3
• 极化性: 49.28922 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.753319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5163915

Provided by Chembridge

• Log P: 3.81
• LOG S: -4.06
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1