N-[(3R,4R)-3-hydroxy-1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 725714
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c(OCCO)cccc2)CC1)O)c1ccncc1
• Canonical SMILES: OCCOc1ccccc1CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C20H25N3O4/c24-11-12-27-19-4-2-1-3-16(19)13-23-10-7-17(18(25)14-23)22-20(26)15-5-8-21-9-6-15/h1-6,8-9,17-18,24-25H,7,10-14H2,(H,22,26)/t17-,18-/m1/s1
• InChIKey: QOTMKRVDOPOKOE-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[2-(2-hydroxyethoxy)benzyl]piperidin-4-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.896305
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9967285
• LogD (pH = 7.4): -0.33810294
• Log P: 0.043101035
• 摩尔折射率: 101.7925 cm^3
• 极化性: 39.31431 Å^3
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.83
• LOG S: -2.51
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 7