5-chloro-6-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 700235
• 分子式: C17H23ClN2O4
• 平均质量: 354.82852
• 单一同位素质量: 354.13463491
• SMILES: N1(c2ncc(C(=O)O)cc2Cl)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C17H23ClN2O4/c1-11-10-20(15-14(18)8-12(9-19-15)16(21)22)5-4-17(11,23)13-2-6-24-7-3-13/h8-9,11,13,23H,2-7,10H2,1H3,(H,21,22)/t11-,17+/m1/s1
• InChIKey: VRWUWDIIHCHVAW-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• 别名: 5-chloro-6-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.8867723
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.15221478
• LogD (pH = 7.4): -1.3774474
• Log P: 0.9719791
• 摩尔折射率: 92.028 cm^3
• 极化性: 34.9931 Å^3
• 极化表面积: 82.89 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: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.19
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3