4-(5-chloropyridine-2-carbonyl)-2-[(3-fluorophenyl)methyl]morpholine

• ChemBase编号: 554531
• 分子式: C17H16ClFN2O2
• 平均质量: 334.7725432
• 单一同位素质量: 334.08843366
• SMILES: N1(C(=O)c2ncc(cc2)Cl)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H16ClFN2O2/c18-13-4-5-16(20-10-13)17(22)21-6-7-23-15(11-21)9-12-2-1-3-14(19)8-12/h1-5,8,10,15H,6-7,9,11H2
• InChIKey: ICTBJRPFVUTRPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloropyridine-2-carbonyl)-2-[(3-fluorophenyl)methyl]morpholine
• IUPAC传统名: 4-(5-chloropyridine-2-carbonyl)-2-[(3-fluorophenyl)methyl]morpholine
• 别名: 4-[(5-chloro-2-pyridinyl)carbonyl]-2-(3-fluorobenzyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0405636
• LogD (pH = 7.4): 3.0405636
• Log P: 3.0405636
• 摩尔折射率: 85.5344 cm^3
• 极化性: 32.64325 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.52
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3