1-{[methyl({[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl})carbamoyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 314101
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1c(cc(o1)C(C)C)CN(C(=O)CN1CCC(C(=O)N)CC1)C
• Canonical SMILES: CC(c1onc(c1)CN(C(=O)CN1CCC(CC1)C(=O)N)C)C
• InChI: InChI=1S/C16H26N4O3/c1-11(2)14-8-13(18-23-14)9-19(3)15(21)10-20-6-4-12(5-7-20)16(17)22/h8,11-12H,4-7,9-10H2,1-3H3,(H2,17,22)
• InChIKey: BIVBQDLUDDLVKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[methyl({[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl})carbamoyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-({[(5-isopropyl-1,2-oxazol-3-yl)methyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-{2-[[(5-isopropyl-3-isoxazolyl)methyl](methyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.22

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.158941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0066469
• LogD (pH = 7.4): -0.44066402
• Log P: -0.16772273
• 摩尔折射率: 87.5701 cm^3
• 极化性: 33.4289 Å^3
• 极化表面积: 92.67 Å^2