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

• ChemBase编号: 765477
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCc2oncc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NCc1ccno1
• InChI: InChI=1S/C24H34N4O2/c29-24(25-19-23-8-13-26-30-23)21-9-17-28(18-10-21)22-11-15-27(16-12-22)14-4-7-20-5-2-1-3-6-20/h1-3,5-6,8,13,21-22H,4,7,9-12,14-19H2,(H,25,29)
• InChIKey: NUGQMXMNXSOXCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.519964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3171368
• LogD (pH = 7.4): -0.7995455
• Log P: 2.1735423
• 摩尔折射率: 120.4407 cm^3
• 极化性: 46.253838 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.16
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 8