4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2,6-dichlorobenzoyl)piperidine

• ChemBase编号: 695385
• 分子式: C19H21Cl2N3O
• 平均质量: 378.29554
• 单一同位素质量: 377.10616767
• SMILES: C(=O)(c1c(Cl)cccc1Cl)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: Clc1cccc(c1C(=O)N1CCC(CC1)c1nccn1CC1CC1)Cl
• InChI: InChI=1S/C19H21Cl2N3O/c20-15-2-1-3-16(21)17(15)19(25)23-9-6-14(7-10-23)18-22-8-11-24(18)12-13-4-5-13/h1-3,8,11,13-14H,4-7,9-10,12H2
• InChIKey: QJSWEWYSZYQWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2,6-dichlorobenzoyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(2,6-dichlorobenzoyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2,6-dichlorobenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0775259
• LogD (pH = 7.4): 3.7273602
• Log P: 3.7578778
• 摩尔折射率: 100.5698 cm^3
• 极化性: 38.406647 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.12
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4