1-(carbamoylmethyl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 534912
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C1CN(CC(=O)N)CCC1)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)CC(=O)N)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H29N5O3/c1-4-22(11-15-19-16(25-20-15)8-12(2)3)17(24)13-6-5-7-21(9-13)10-14(18)23/h12-13H,4-11H2,1-3H3,(H2,18,23)
• InChIKey: MJPLYTFHQCSONF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.749912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1074132
• LogD (pH = 7.4): 0.46745566
• Log P: 0.74639577
• 摩尔折射率: 95.4436 cm^3
• 极化性: 36.252583 Å^3
• 极化表面积: 105.56 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: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.4
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 8