N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(furan-2-ylmethyl)-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 632560
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(N(Cc1nc(no1)CC)C(C)C)C1CN(Cc2occc2)CCC1
• Canonical SMILES: CCc1noc(n1)CN(C(=O)C1CCCN(C1)Cc1ccco1)C(C)C
• InChI: InChI=1S/C19H28N4O3/c1-4-17-20-18(26-21-17)13-23(14(2)3)19(24)15-7-5-9-22(11-15)12-16-8-6-10-25-16/h6,8,10,14-15H,4-5,7,9,11-13H2,1-3H3
• InChIKey: XTCWWYMPOGXDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(furan-2-ylmethyl)-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(furan-2-ylmethyl)-N-isopropylpiperidine-3-carboxamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-furylmethyl)-N-isopropylpiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.29065496
• LogD (pH = 7.4): 1.500238
• Log P: 2.4778905
• 摩尔折射率: 99.8095 cm^3
• 极化性: 37.790016 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.64
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 7