3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 861944
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H32N2O3/c1-19(28)23-9-3-7-22(14-23)18-27-13-5-8-20(17-27)11-12-25(29)26-16-21-6-4-10-24(15-21)30-2/h3-4,6-7,9-10,14-15,20H,5,8,11-13,16-18H2,1-2H3,(H,26,29)
• InChIKey: DLZGZROJEPHKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-[1-(3-acetylbenzyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.417805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8663614
• LogD (pH = 7.4): 2.6169872
• Log P: 3.2400599
• 摩尔折射率: 120.2792 cm^3
• 极化性: 46.59584 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.08
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8