N-cyclopropyl-3-[1-(4-phenylbenzoyl)piperidin-4-yl]propanamide

• ChemBase编号: 355176
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C24H28N2O2/c27-23(25-22-11-12-22)13-6-18-14-16-26(17-15-18)24(28)21-9-7-20(8-10-21)19-4-2-1-3-5-19/h1-5,7-10,18,22H,6,11-17H2,(H,25,27)
• InChIKey: MLEYEHDHWQTXBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(4-phenylbenzoyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(4-phenylbenzoyl)piperidin-4-yl]propanamide
• 别名: 3-[1-(4-biphenylylcarbonyl)-4-piperidinyl]-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.463934
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5070422
• LogD (pH = 7.4): 3.5070424
• Log P: 3.5070424
• 摩尔折射率: 111.5541 cm^3
• 极化性: 44.142097 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.94
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6