4-[1-(pyridin-4-yl)-2-[2-(pyridin-4-yl)-1H-imidazol-1-yl]ethyl]morpholine

• ChemBase编号: 686599
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(c(ncc1)c1ccncc1)CC(N1CCOCC1)c1ccncc1
• Canonical SMILES: O1CCN(CC1)C(c1ccncc1)Cn1ccnc1c1ccncc1
• InChI: InChI=1S/C19H21N5O/c1-5-20-6-2-16(1)18(23-11-13-25-14-12-23)15-24-10-9-22-19(24)17-3-7-21-8-4-17/h1-10,18H,11-15H2
• InChIKey: QCMCKIRIVKWDQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(pyridin-4-yl)-2-[2-(pyridin-4-yl)-1H-imidazol-1-yl]ethyl]morpholine
• IUPAC传统名: 4-[1-(pyridin-4-yl)-2-[2-(pyridin-4-yl)imidazol-1-yl]ethyl]morpholine
• 别名: 4-[1-pyridin-4-yl-2-(2-pyridin-4-yl-1H-imidazol-1-yl)ethyl]morpholine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.24259712
• LogD (pH = 7.4): 1.1719449
• Log P: 1.2522615
• 摩尔折射率: 106.0737 cm^3
• 极化性: 37.664494 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 0.1
• LOG S: -0.73
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5