N-[(3R,4R)-1-[(2-ethylphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 674303
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c(CC)cccc2)CC1)O)c1cnccc1
• Canonical SMILES: CCc1ccccc1CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C20H25N3O2/c1-2-15-6-3-4-7-17(15)13-23-11-9-18(19(24)14-23)22-20(25)16-8-5-10-21-12-16/h3-8,10,12,18-19,24H,2,9,11,13-14H2,1H3,(H,22,25)/t18-,19-/m1/s1
• InChIKey: WVLQOFCPHWYROU-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[(2-ethylphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[(2-ethylphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• 别名: N-[(3R*,4R*)-1-(2-ethylbenzyl)-3-hydroxypiperidin-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.735841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9602435
• LogD (pH = 7.4): 0.80753064
• Log P: 1.8488643
• 摩尔折射率: 98.6792 cm^3
• 极化性: 37.926483 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.06
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5