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

• ChemBase编号: 624766
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2cc(OC)ccc2)CCC1)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H26N6O/c1-24-19(14-26-10-8-21-15-26)22-23-20(24)17-6-4-9-25(13-17)12-16-5-3-7-18(11-16)27-2/h3,5,7-8,10-11,15,17H,4,6,9,12-14H2,1-2H3
• InChIKey: RPSZMEKSTDMLHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(3-methoxyphenyl)methyl]piperidine
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -2.1832237
• LogD (pH = 7.4): -0.009006175
• Log P: 1.3532457
• 摩尔折射率: 107.0056 cm^3
• 极化性: 40.07105 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.06
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6