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

• ChemBase编号: 358410
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(Cc2n(ccn2)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1nccn1C)CN1CCCCC1
• InChI: InChI=1S/C19H31N7/c1-23-12-8-20-17(23)14-26-11-6-7-16(13-26)19-22-21-18(24(19)2)15-25-9-4-3-5-10-25/h8,12,16H,3-7,9-11,13-15H2,1-2H3
• InChIKey: FSJQIHCWWBJWRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.473453
• LogD (pH = 7.4): 0.27093646
• Log P: 0.65137315
• 摩尔折射率: 105.9415 cm^3
• 极化性: 39.80526 Å^3
• 极化表面积: 55.01 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: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.08
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 5