N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-3-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 709807
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)cc(no1)C(C)C
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H34N4O2/c1-20(2)25-15-26(33-29-25)27(32)31(18-23-8-6-12-28-16-23)17-22-10-13-30(14-11-22)19-24-9-5-4-7-21(24)3/h4-9,12,15-16,20,22H,10-11,13-14,17-19H2,1-3H3
• InChIKey: MRYNAPMEVXNHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-3-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7980621
• LogD (pH = 7.4): 2.3535693
• Log P: 4.1627793
• 摩尔折射率: 132.4208 cm^3
• 极化性: 50.176884 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.29
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7