3-(5-chloro-2-methoxybenzoyl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 628755
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(C(=O)C2CN(Cc3n(ccn3)CC)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1nccn1CC)Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-3-23-10-8-21-18(23)13-22-9-4-5-14(12-22)19(24)16-11-15(20)6-7-17(16)25-2/h6-8,10-11,14H,3-5,9,12-13H2,1-2H3
• InChIKey: WSPUPKXQOSRPIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-2-methoxybenzoyl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 3-(5-chloro-2-methoxybenzoyl)-1-[(1-ethylimidazol-2-yl)methyl]piperidine
• 别名: (5-chloro-2-methoxyphenyl){1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.861598
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9320015
• LogD (pH = 7.4): 2.8280044
• Log P: 2.8794537
• 摩尔折射率: 99.8408 cm^3
• 极化性: 38.463257 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.12
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4