3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-N-(5-chloro-2-methoxyphenyl)propanamide

• ChemBase编号: 759558
• 分子式: C24H29ClN2O3
• 平均质量: 428.95166
• 单一同位素质量: 428.18667048
• SMILES: c1(NC(=O)CCC2CN(Cc3cc(C(=O)C)ccc3)CCC2)cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)Cc1cccc(c1)C(=O)C)Cl
• InChI: InChI=1S/C24H29ClN2O3/c1-17(28)20-7-3-5-19(13-20)16-27-12-4-6-18(15-27)8-11-24(29)26-22-14-21(25)9-10-23(22)30-2/h3,5,7,9-10,13-14,18H,4,6,8,11-12,15-16H2,1-2H3,(H,26,29)
• InChIKey: AFWCYYWXXRTLNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-N-(5-chloro-2-methoxyphenyl)propanamide
• IUPAC传统名: 3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-N-(5-chloro-2-methoxyphenyl)propanamide
• 别名: 3-[1-(3-acetylbenzyl)-3-piperidinyl]-N-(5-chloro-2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.3024025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7635018
• LogD (pH = 7.4): 3.5141225
• Log P: 4.1372
• 摩尔折射率: 122.0298 cm^3
• 极化性: 46.599545 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: 3.99
• LOG S: -5.1
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7