1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 633714
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: N1(C(=O)CCc2cnccc2)CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C19H21FN2O2/c20-17-6-3-15(4-7-17)12-18-14-22(10-11-24-18)19(23)8-5-16-2-1-9-21-13-16/h1-4,6-7,9,13,18H,5,8,10-12,14H2
• InChIKey: ZNCAEJOPVDKOHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 2-(4-fluorobenzyl)-4-[3-(3-pyridinyl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.383491
• LogD (pH = 7.4): 2.4740806
• Log P: 2.4754028
• 摩尔折射率: 89.754 cm^3
• 极化性: 34.58676 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.55
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5