N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 660504
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(c1ocnc1)N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(c1ocnc1)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c27-22(21-13-24-17-28-21)26(14-18-6-4-10-23-12-18)16-19-7-5-11-25(15-19)20-8-2-1-3-9-20/h4,6,10,12-13,17,19-20H,1-3,5,7-9,11,14-16H2
• InChIKey: NBDGMPTUNUMSND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-5-carboxamide
• 别名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5421898
• LogD (pH = 7.4): -0.45916882
• Log P: 1.9681655
• 摩尔折射率: 109.1569 cm^3
• 极化性: 41.851864 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.51
• LOG S: -1.98
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6