1-(4-chloro-3-fluorobenzoyl)-3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 597425
• 分子式: C19H21ClFN3O
• 平均质量: 361.8409432
• 单一同位素质量: 361.13571821
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2cc(c(cc2)Cl)F)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)Cl)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H21ClFN3O/c20-16-6-5-14(10-17(16)21)19(25)24-8-1-2-15(12-24)18-22-7-9-23(18)11-13-3-4-13/h5-7,9-10,13,15H,1-4,8,11-12H2
• InChIKey: QUZNQSRVMHDNRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-3-fluorobenzoyl)-3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(4-chloro-3-fluorobenzoyl)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine
• 别名: 1-(4-chloro-3-fluorobenzoyl)-3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

Provided by Chembridge

• LOG S: -4.1
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 2.65

JChem

• 摩尔折射率: 95.8274 cm^3
• 极化性: 36.206955 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7858052
• LogD (pH = 7.4): 3.423659
• Log P: 3.4524426