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

• ChemBase编号: 667217
• 分子式: C19H23FN6
• 平均质量: 354.4245232
• 单一同位素质量: 354.19682299
• SMILES: n1(c(nnc1C1CCN(Cc2cc(F)ccc2)CC1)Cn1cncc1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H23FN6/c1-24-18(13-26-10-7-21-14-26)22-23-19(24)16-5-8-25(9-6-16)12-15-3-2-4-17(20)11-15/h2-4,7,10-11,14,16H,5-6,8-9,12-13H2,1H3
• InChIKey: JVURHXWQKLJJNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(3-fluorobenzyl)-4-[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): -1.5926222
• LogD (pH = 7.4): 0.64352626
• Log P: 1.4977114
• 摩尔折射率: 100.9128 cm^3
• 极化性: 37.219578 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: 1.43
• LOG S: -2.0
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5