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

• ChemBase编号: 709797
• 分子式: C19H21ClFN3O
• 平均质量: 361.8409432
• 单一同位素质量: 361.13571821
• SMILES: C(=O)(c1c(cc(cc1)F)Cl)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H21ClFN3O/c20-17-10-15(21)5-6-16(17)19(25)24-8-1-2-14(12-24)18-22-7-9-23(18)11-13-3-4-13/h5-7,9-10,13-14H,1-4,8,11-12H2
• InChIKey: RLZCGGYJAVRPQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 摩尔折射率: 95.8274 cm^3
• 极化性: 36.197826 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: 2.41
• LOG S: -3.9
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4