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

• ChemBase编号: 380428
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(ncnn1C)c1nc(N2CC(C(=O)N3CCOCC3)CCC2)ncc1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)c1nccc(n1)c1ncnn1C
• InChI: InChI=1S/C17H23N7O2/c1-22-15(19-12-20-22)14-4-5-18-17(21-14)24-6-2-3-13(11-24)16(25)23-7-9-26-10-8-23/h4-5,12-13H,2-3,6-11H2,1H3
• InChIKey: LQSNPDKTIHNYEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperidine-3-carbonyl}morpholine
• 别名: 4-({1-[4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-pyrimidinyl]-3-piperidinyl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.63905555
• LogD (pH = 7.4): 0.63944846
• Log P: 0.6394535
• 摩尔折射率: 118.822 cm^3
• 极化性: 36.553383 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.43
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3