2-[(4-methoxyphenyl)methyl]-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]morpholine

• ChemBase编号: 401889
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1(ncc(c1)CN1CC(OCC1)Cc1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-26-21-9-7-18(8-10-21)13-22-17-24(11-12-27-22)15-19-14-23-25(16-19)20-5-3-2-4-6-20/h2-10,14,16,22H,11-13,15,17H2,1H3
• InChIKey: XKZPRZDJDLWUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]morpholine
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-4-[(1-phenylpyrazol-4-yl)methyl]morpholine
• 别名: 2-(4-methoxybenzyl)-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.479691
• LogD (pH = 7.4): 3.6194286
• Log P: 3.6971908
• 摩尔折射率: 107.5379 cm^3
• 极化性: 41.99448 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.95
• LOG S: -3.94
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5