3-[(3R,4S)-1-(3,5-dichloropyridin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 572346
• 分子式: C17H25Cl2N3O2
• 平均质量: 374.3053
• 单一同位素质量: 373.13238242
• SMILES: N1(c2ncc(cc2Cl)Cl)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ncc(cc1Cl)Cl
• InChI: InChI=1S/C17H25Cl2N3O2/c18-14-10-15(19)17(20-11-14)22-4-3-16(13(12-22)2-1-7-23)21-5-8-24-9-6-21/h10-11,13,16,23H,1-9,12H2/t13-,16+/m1/s1
• InChIKey: CERGXQMHEPLYIT-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(3,5-dichloropyridin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(3,5-dichloropyridin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(3,5-dichloropyridin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.271588
• LogD (pH = 7.4): 1.9626304
• Log P: 2.4062521
• 摩尔折射率: 98.3255 cm^3
• 极化性: 37.864338 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.08
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5