4-[(2-methylpyrimidin-5-yl)methyl]-2-(3-phenylpropyl)morpholine

• ChemBase编号: 567294
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(Cc2cnc(nc2)C)CC(OCC1)CCCc1ccccc1
• Canonical SMILES: Cc1ncc(cn1)CN1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-16-20-12-18(13-21-16)14-22-10-11-23-19(15-22)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,12-13,19H,5,8-11,14-15H2,1H3
• InChIKey: OGNLEBUJLZTNHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyrimidin-5-yl)methyl]-2-(3-phenylpropyl)morpholine
• IUPAC传统名: 4-[(2-methylpyrimidin-5-yl)methyl]-2-(3-phenylpropyl)morpholine
• 别名: 4-[(2-methyl-5-pyrimidinyl)methyl]-2-(3-phenylpropyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2064965
• LogD (pH = 7.4): 3.0600014
• Log P: 3.0954413
• 摩尔折射率: 93.2037 cm^3
• 极化性: 36.05233 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.07
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6