N-[(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-3-yl)methyl]cyclobutanecarboxamide

• ChemBase编号: 690639
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: n1c(cc(o1)CN1CC(CNC(=O)C2CCC2)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCC1)NCC1CCCN(C1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C18H29N3O2/c1-13(2)17-9-16(23-20-17)12-21-8-4-5-14(11-21)10-19-18(22)15-6-3-7-15/h9,13-15H,3-8,10-12H2,1-2H3,(H,19,22)
• InChIKey: IXLDVCMUHIFVCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-3-yl)methyl]cyclobutanecarboxamide
• IUPAC传统名: N-({1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide
• 别名: N-({1-[(3-isopropylisoxazol-5-yl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.162213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.030421004
• LogD (pH = 7.4): 1.766517
• Log P: 2.3306282
• 摩尔折射率: 91.2581 cm^3
• 极化性: 35.131134 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.67
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6