N-(5-chloro-2-methoxyphenyl)-3-[1-(2-methylbenzoyl)piperidin-3-yl]propanamide

• ChemBase编号: 644745
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: C(=O)(N1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1ccccc1C)Cl
• InChI: InChI=1S/C23H27ClN2O3/c1-16-6-3-4-8-19(16)23(28)26-13-5-7-17(15-26)9-12-22(27)25-20-14-18(24)10-11-21(20)29-2/h3-4,6,8,10-11,14,17H,5,7,9,12-13,15H2,1-2H3,(H,25,27)
• InChIKey: AKAAUBGFJQNVHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.302462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.449569
• LogD (pH = 7.4): 4.4495645
• Log P: 4.449569
• 摩尔折射率: 116.9973 cm^3
• 极化性: 44.106106 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -6.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5