6-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 761882
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: N1(c2ncc(C(=O)N(Cc3nc4c(cc3)cccc4)C)cc2)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)c1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C22H24N4O3/c1-25(13-17-8-6-15-4-2-3-5-18(15)24-17)22(29)16-7-9-21(23-12-16)26-11-10-19(27)20(28)14-26/h2-9,12,19-20,27-28H,10-11,13-14H2,1H3/t19-,20-/m0/s1
• InChIKey: OOVDENDKNIPBSR-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 6-[(3S*,4S*)-3,4-dihydroxypiperidin-1-yl]-N-methyl-N-(quinolin-2-ylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.647981
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2604518
• LogD (pH = 7.4): 1.3462248
• Log P: 1.3474318
• 摩尔折射率: 110.3481 cm^3
• 极化性: 43.00526 Å^3
• 极化表面积: 89.79 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: 2
• Log P: 0.14
• LOG S: -3.49
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 4