1-[(2-chloro-6-fluorophenyl)methyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 453587
• 分子式: C19H22ClFN6
• 平均质量: 388.8695832
• 单一同位素质量: 388.15785063
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2c(F)cccc2Cl)CCC1)C
• Canonical SMILES: Fc1cccc(c1CN1CCCC(C1)c1nnc(n1C)Cn1ccnc1)Cl
• InChI: InChI=1S/C19H22ClFN6/c1-25-18(12-27-9-7-22-13-27)23-24-19(25)14-4-3-8-26(10-14)11-15-16(20)5-2-6-17(15)21/h2,5-7,9,13-14H,3-4,8,10-12H2,1H3
• InChIKey: OXBRVSATUBGPNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-chloro-6-fluorobenzyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19604588
• LogD (pH = 7.4): 1.8774978
• Log P: 2.2576635
• 摩尔折射率: 105.5636 cm^3
• 极化性: 39.128616 Å^3
• 极化表面积: 51.77 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: 1.69
• LOG S: -2.47
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5