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

• ChemBase编号: 776246
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(C2CN(c3ncc(CN4CCOCC4)cc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1ccc(cn1)CN1CCOCC1
• InChI: InChI=1S/C21H31N5O2/c1-27-12-11-25-8-6-22-21(25)19-3-2-7-26(17-19)20-5-4-18(15-23-20)16-24-9-13-28-14-10-24/h4-6,8,15,19H,2-3,7,9-14,16-17H2,1H3
• InChIKey: FEUZWMKYNGKZMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.15219653
• LogD (pH = 7.4): 1.6319098
• Log P: 1.787876
• 摩尔折射率: 111.2383 cm^3
• 极化性: 42.21089 Å^3
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.02
• LOG S: -0.98
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 7