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

• ChemBase编号: 718021
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(c(nnc1C1CCN(Cc2cc(OC)ccc2)CC1)Cn1cncc1)CC
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C21H28N6O/c1-3-27-20(15-26-12-9-22-16-26)23-24-21(27)18-7-10-25(11-8-18)14-17-5-4-6-19(13-17)28-2/h4-6,9,12-13,16,18H,3,7-8,10-11,14-15H2,1-2H3
• InChIKey: VGZBIZZKXADZTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8059196
• LogD (pH = 7.4): 0.41668466
• Log P: 1.5541462
• 摩尔折射率: 111.9082 cm^3
• 极化性: 41.912018 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.53
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7