4-[(6-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-3-yl)methyl]morpholine

• ChemBase编号: 449698
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n(ccn1)C(C)C)C1CN(c2ncc(CN3CCOCC3)cc2)CCC1
• Canonical SMILES: CC(n1ccnc1C1CCCN(C1)c1ccc(cn1)CN1CCOCC1)C
• InChI: InChI=1S/C21H31N5O/c1-17(2)26-9-7-22-21(26)19-4-3-8-25(16-19)20-6-5-18(14-23-20)15-24-10-12-27-13-11-24/h5-7,9,14,17,19H,3-4,8,10-13,15-16H2,1-2H3
• InChIKey: XOCUUZPBJQRYEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-3-yl)methyl]morpholine
• IUPAC传统名: 4-({6-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]pyridin-3-yl}methyl)morpholine
• 别名: 4-({6-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-3-pyridinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6698815
• LogD (pH = 7.4): 2.4535694
• Log P: 2.6082344
• 摩尔折射率: 109.3622 cm^3
• 极化性: 41.515083 Å^3
• 极化表面积: 46.42 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: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.61
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5