N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 422034
• 分子式: C22H29ClN4O3
• 平均质量: 432.94366
• 单一同位素质量: 432.19281849
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)Cn1nc(cc1C)C)Cl
• InChI: InChI=1S/C22H29ClN4O3/c1-15-11-16(2)27(25-15)14-22(29)26-10-4-5-17(13-26)6-9-21(28)24-19-12-18(23)7-8-20(19)30-3/h7-8,11-12,17H,4-6,9-10,13-14H2,1-3H3,(H,24,28)
• InChIKey: BAJLNNAIZCWNEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.302462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5128226
• LogD (pH = 7.4): 2.5153031
• Log P: 2.51534
• 摩尔折射率: 129.4291 cm^3
• 极化性: 44.763756 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -6.03
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6