{6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]pyridin-2-yl}methanol

• ChemBase编号: 757954
• 分子式: C17H16Cl2N2O3
• 平均质量: 367.22654
• 单一同位素质量: 366.05379774
• SMILES: N1(C(=O)c2nc(CO)ccc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H16Cl2N2O3/c18-13-5-4-11(8-14(13)19)16-9-21(6-7-24-16)17(23)15-3-1-2-12(10-22)20-15/h1-5,8,16,22H,6-7,9-10H2
• InChIKey: HMTGTTRWWDHYNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]pyridin-2-yl}methanol
• IUPAC传统名: {6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]pyridin-2-yl}methanol
• 别名: (6-{[2-(3,4-dichlorophenyl)morpholin-4-yl]carbonyl}pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.140486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5273614
• LogD (pH = 7.4): 2.527367
• Log P: 2.5273674
• 摩尔折射率: 91.6615 cm^3
• 极化性: 35.493492 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.69
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3