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

• ChemBase编号: 446265
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1(c(nnc1C1CCN(Cc2nc[nH]c2)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCOCC1)C1CCN(CC1)Cc1nc[nH]c1
• InChI: InChI=1S/C17H27N7O/c1-22-16(12-24-6-8-25-9-7-24)20-21-17(22)14-2-4-23(5-3-14)11-15-10-18-13-19-15/h10,13-14H,2-9,11-12H2,1H3,(H,18,19)
• InChIKey: YBHOGVSGZMVZGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908647
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5861447
• LogD (pH = 7.4): -1.0821435
• Log P: -0.7887715
• 摩尔折射率: 98.2821 cm^3
• 极化性: 36.909996 Å^3
• 极化表面积: 75.1 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: 1
• Log P: -0.78
• LOG S: -1.35
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 5