1-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 841589
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: n1c(coc1C)CN1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1coc(n1)C)NCCc1ccccc1
• InChI: InChI=1S/C24H34N4O2/c1-19-26-22(18-30-19)17-27-14-10-23(11-15-27)28-13-5-8-21(16-28)24(29)25-12-9-20-6-3-2-4-7-20/h2-4,6-7,18,21,23H,5,8-17H2,1H3,(H,25,29)
• InChIKey: VWVNLHDAQUSNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-[(2-methyl-1,3-oxazol-4-yl)methyl]-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.924222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0061119
• LogD (pH = 7.4): -0.8376898
• Log P: 1.7467626
• 摩尔折射率: 118.9941 cm^3
• 极化性: 46.24861 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.68
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7