3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 726606
• 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)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H32N2O3/c1-18-14-23(30-3)10-11-24(18)26-25(29)12-9-20-7-5-13-27(16-20)17-21-6-4-8-22(15-21)19(2)28/h4,6,8,10-11,14-15,20H,5,7,9,12-13,16-17H2,1-3H3,(H,26,29)
• InChIKey: GYSZPGRCWKWMOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-[1-(3-acetylbenzyl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.952891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6728783
• LogD (pH = 7.4): 3.423504
• Log P: 4.0465765
• 摩尔折射率: 122.2662 cm^3
• 极化性: 46.50915 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.82
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7