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

• ChemBase编号: 691134
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)C2CNC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCOCC1)C1CNC1
• InChI: InChI=1S/C17H28N6O2/c1-21-15(12-22-5-7-25-8-6-22)19-20-16(21)13-3-2-4-23(11-13)17(24)14-9-18-10-14/h13-14,18H,2-12H2,1H3
• InChIKey: LYOFANGBRNIUDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.788533
• LogD (pH = 7.4): -3.543859
• Log P: -1.5671892
• 摩尔折射率: 96.2757 cm^3
• 极化性: 36.603493 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.24
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4