3-{1-[(4-acetamidophenyl)methyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 436920
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(Cc2ccc(NC(=O)C)cc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C25H33N3O3/c1-19(29)27-23-11-8-21(9-12-23)18-28-14-4-6-20(17-28)10-13-25(30)26-16-22-5-3-7-24(15-22)31-2/h3,5,7-9,11-12,15,20H,4,6,10,13-14,16-18H2,1-2H3,(H,26,30)(H,27,29)
• InChIKey: SHOXPSHQGFYRFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-acetamidophenyl)methyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(4-acetamidophenyl)methyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-{1-[4-(acetylamino)benzyl]-3-piperidinyl}-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.330639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2070184
• LogD (pH = 7.4): 1.4442632
• Log P: 2.9201229
• 摩尔折射率: 124.7394 cm^3
• 极化性: 47.735897 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.88
• LOG S: -4.37
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8