N-[(4-fluorophenyl)methyl]-2-(morpholin-2-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 554068
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: C(=O)(N(Cc1ccc(F)cc1)Cc1ccncc1)CC1OCCNC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)CC1OCCNC1)Cc1ccncc1
• InChI: InChI=1S/C19H22FN3O2/c20-17-3-1-15(2-4-17)13-23(14-16-5-7-21-8-6-16)19(24)11-18-12-22-9-10-25-18/h1-8,18,22H,9-14H2
• InChIKey: JZAJIEDKFCSAQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-(morpholin-2-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-(morpholin-2-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-(4-fluorobenzyl)-2-morpholin-2-yl-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4985274
• LogD (pH = 7.4): 0.29828295
• Log P: 1.3777695
• 摩尔折射率: 93.1224 cm^3
• 极化性: 36.111603 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 0.22
• LOG S: -1.9
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6