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

• ChemBase编号: 669576
• 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)NCc2nocc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NCc1nocc1
• InChI: InChI=1S/C24H34N4O2/c29-24(25-19-22-12-18-30-26-22)21-8-16-28(17-9-21)23-10-14-27(15-11-23)13-4-7-20-5-2-1-3-6-20/h1-3,5-6,12,18,21,23H,4,7-11,13-17,19H2,(H,25,29)
• InChIKey: BJYNLSXUOMWHPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.802833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1556664
• LogD (pH = 7.4): -0.6380795
• Log P: 2.3350132
• 摩尔折射率: 120.041 cm^3
• 极化性: 46.253853 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: 1.09
• LOG S: -3.15
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 8