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

• ChemBase编号: 490135
• 分子式: C22H29ClN4O3
• 平均质量: 432.94366
• 单一同位素质量: 432.19281849
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)CCn1ccnc1C)Cl
• InChI: InChI=1S/C22H29ClN4O3/c1-16-24-10-13-26(16)12-9-22(29)27-11-3-4-17(15-27)5-8-21(28)25-19-14-18(23)6-7-20(19)30-2/h6-7,10,13-14,17H,3-5,8-9,11-12,15H2,1-2H3,(H,25,28)
• InChIKey: PWUAFKUVKLHFPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.302466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2093619
• LogD (pH = 7.4): 1.9781125
• Log P: 2.221832
• 摩尔折射率: 117.7761 cm^3
• 极化性: 44.84929 Å^3
• 极化表面积: 76.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.47
• 极化表面积: 76.46 Å^2