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

• ChemBase编号: 591680
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(Cc2nc[nH]c2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H29N7O/c1-23-17(12-24-7-4-16(26)5-8-24)21-22-18(23)14-3-2-6-25(10-14)11-15-9-19-13-20-15/h9,13-14,16,26H,2-8,10-12H2,1H3,(H,19,20)
• InChIKey: MDFWCJVCESQWJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.90632
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0022492
• LogD (pH = 7.4): -1.5571275
• Log P: -1.0963039
• 摩尔折射率: 102.7779 cm^3
• 极化性: 38.675854 Å^3
• 极化表面积: 86.1 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: 6
• 质子供体: 2
• Log P: -1.21
• LOG S: -1.09
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 5