1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 794800
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C20H24ClN3O2/c1-14-12-17(21)5-6-18(14)20(26)16-4-3-9-24(13-16)19(25)7-10-23-11-8-22-15(23)2/h5-6,8,11-12,16H,3-4,7,9-10,13H2,1-2H3
• InChIKey: NYWSLJXQUAVWMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: (4-chloro-2-methylphenyl){1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.456787
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6451753
• LogD (pH = 7.4): 2.4139311
• Log P: 2.6576455
• 摩尔折射率: 102.6408 cm^3
• 极化性: 39.253223 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.41
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5