5-chloro-6-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 652585
• 分子式: C18H26ClN3O4
• 平均质量: 383.86974
• 单一同位素质量: 383.16118401
• SMILES: N1(c2ncc(C(=O)O)cc2Cl)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C18H26ClN3O4/c19-15-10-14(18(24)25)11-20-17(15)22-4-3-16(13(12-22)2-1-7-23)21-5-8-26-9-6-21/h10-11,13,16,23H,1-9,12H2,(H,24,25)/t13-,16+/m1/s1
• InChIKey: PHWSIKRFENWYFA-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• 别名: 5-chloro-6-[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.8067966
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2798607
• LogD (pH = 7.4): -1.3907331
• Log P: -1.2583791
• 摩尔折射率: 100.7769 cm^3
• 极化性: 38.351055 Å^3
• 极化表面积: 86.13 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: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.43
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 6