N-[1-(cyclohexylmethyl)piperidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 335150
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(noc(c1)C1CC1)C(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1noc(c1)C1CC1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C19H29N3O2/c23-19(17-11-18(24-21-17)15-8-9-15)20-16-7-4-10-22(13-16)12-14-5-2-1-3-6-14/h11,14-16H,1-10,12-13H2,(H,20,23)
• InChIKey: GMFPXAHVUIRZCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-5-cyclopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.497524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.121544436
• LogD (pH = 7.4): 1.5200827
• Log P: 3.0197809
• 摩尔折射率: 94.4215 cm^3
• 极化性: 36.04589 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.5
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5