1-(1-benzylpiperidin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 315549
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(CC(C(=O)NCc2onc(c2)C)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)NCc1onc(c1)C
• InChI: InChI=1S/C23H32N4O2/c1-18-14-22(29-25-18)15-24-23(28)20-8-5-11-27(17-20)21-9-12-26(13-10-21)16-19-6-3-2-4-7-19/h2-4,6-7,14,20-21H,5,8-13,15-17H2,1H3,(H,24,28)
• InChIKey: LOAQTZBRMKOBNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzylpiperidin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-benzyl-N-[(3-methylisoxazol-5-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.620059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4362342
• LogD (pH = 7.4): -1.0967546
• Log P: 1.7275901
• 摩尔折射率: 115.5222 cm^3
• 极化性: 44.4052 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.57
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6