1-(1H-imidazol-2-ylmethyl)-4-{4-[(2-methylpiperidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine

• ChemBase编号: 413444
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: n1n(cc(n1)CN1C(C)CCCC1)C1CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: CC1CCCCN1Cc1nnn(c1)C1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H29N7/c1-15-4-2-3-9-24(15)12-16-13-25(22-21-16)17-5-10-23(11-6-17)14-18-19-7-8-20-18/h7-8,13,15,17H,2-6,9-12,14H2,1H3,(H,19,20)
• InChIKey: KQXUPUUCPHDITM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.15622
• LogD (pH = 7.4): 0.59123963
• Log P: 1.0160155
• 摩尔折射率: 110.2452 cm^3
• 极化性: 38.118694 Å^3
• 极化表面积: 65.87 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: 1
• Log P: 0.69
• LOG S: -1.29
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5