4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-[(4-methoxyphenyl)methyl]morpholine

• ChemBase编号: 554331
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: n1n(c(cc1C)C)CCCN1CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C20H29N3O2/c1-16-13-17(2)23(21-16)10-4-9-22-11-12-25-20(15-22)14-18-5-7-19(24-3)8-6-18/h5-8,13,20H,4,9-12,14-15H2,1-3H3
• InChIKey: CJBHLPYRVVJLLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-[(4-methoxyphenyl)methyl]morpholine
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4-methoxyphenyl)methyl]morpholine
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(4-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51498824
• LogD (pH = 7.4): 2.1537344
• Log P: 2.5073712
• 摩尔折射率: 112.1626 cm^3
• 极化性: 38.83517 Å^3
• 极化表面积: 39.52 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: 3.09
• LOG S: -3.89
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6