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

• ChemBase编号: 762821
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(C2CN(C(=O)c3cnc(nc3)N3CCOCC3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H24N6O2/c1-22-6-4-19-16(22)14-3-2-5-24(13-14)17(25)15-11-20-18(21-12-15)23-7-9-26-10-8-23/h4,6,11-12,14H,2-3,5,7-10,13H2,1H3
• InChIKey: BPNZPJAUBBDZPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.112494014
• LogD (pH = 7.4): 0.5391526
• Log P: 0.5699377
• 摩尔折射率: 98.9776 cm^3
• 极化性: 36.538956 Å^3
• 极化表面积: 76.38 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: 5
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.67
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3