2-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-6-phenylpyridine-3-carboxylic acid

• ChemBase编号: 833514
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccccc1)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)c1nc(ccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H20N2O4/c21-11-13-8-9-20(10-16(13)22)17-14(18(23)24)6-7-15(19-17)12-4-2-1-3-5-12/h1-7,13,16,21-22H,8-11H2,(H,23,24)/t13-,16-/m1/s1
• InChIKey: KYKZCQGIODXQGY-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-6-phenylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-6-phenylpyridine-3-carboxylic acid
• 别名: 2-[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]-6-phenylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.7198164
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.2268908
• LogD (pH = 7.4): -1.0816597
• Log P: 0.38598526
• 摩尔折射率: 90.4686 cm^3
• 极化性: 35.404144 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.61
• LOG S: -2.12
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4