N-(5-chloro-2-methoxyphenyl)-3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 733364
• 分子式: C22H29ClN2O3
• 平均质量: 404.93026
• 单一同位素质量: 404.18667048
• SMILES: N1(C(=O)C2=CCCCC2)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)C1=CCCCC1)Cl
• InChI: InChI=1S/C22H29ClN2O3/c1-28-20-11-10-18(23)14-19(20)24-21(26)12-9-16-6-5-13-25(15-16)22(27)17-7-3-2-4-8-17/h7,10-11,14,16H,2-6,8-9,12-13,15H2,1H3,(H,24,26)
• InChIKey: YIKKEJWPHFJJSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-[1-(1-cyclohexen-1-ylcarbonyl)-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): 4.045861
• LogD (pH = 7.4): 4.0458584
• Log P: 4.0458636
• 摩尔折射率: 113.3637 cm^3
• 极化性: 43.048286 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: 4.21
• LOG S: -6.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5