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

• ChemBase编号: 596339
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: n1oc(cc1C)CNC(=O)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NCc1onc(c1)C
• InChI: InChI=1S/C25H36N4O2/c1-20-18-24(31-27-20)19-26-25(30)22-9-16-29(17-10-22)23-11-14-28(15-12-23)13-5-8-21-6-3-2-4-7-21/h2-4,6-7,18,22-23H,5,8-17,19H2,1H3,(H,26,30)
• InChIKey: HHZKQEQKYGLZAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 48.016003 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.586713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.185771
• LogD (pH = 7.4): -0.668177
• Log P: 2.3049126
• 摩尔折射率: 125.0322 cm^3

Provided by Chembridge

• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.92