N-({1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}methyl)cyclopropanecarboxamide

• ChemBase编号: 829361
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c(occ1CN1CCC(CNC(=O)C2CC2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1CC1)NCC1CCN(CC1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c24-19(16-6-7-16)21-12-15-8-10-23(11-9-15)13-18-14-25-20(22-18)17-4-2-1-3-5-17/h1-5,14-16H,6-13H2,(H,21,24)
• InChIKey: RDZQLNANRDWENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}methyl)cyclopropanecarboxamide
• IUPAC传统名: N-({1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}methyl)cyclopropanecarboxamide
• 别名: N-({1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.522171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14172506
• LogD (pH = 7.4): 1.8177931
• Log P: 2.2331975
• 摩尔折射率: 106.9323 cm^3
• 极化性: 38.11633 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: 1.76
• LOG S: -3.18
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6