2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 750241
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(c2cc(C(=O)N)ccn2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C19H23N3O2/c1-19(24)8-10-22(17-12-15(18(20)23)7-9-21-17)13-16(19)11-14-5-3-2-4-6-14/h2-7,9,12,16,24H,8,10-11,13H2,1H3,(H2,20,23)/t16-,19+/m0/s1
• InChIKey: AZPKWXRNBMPJDT-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-4-carboxamide
• 别名: 2-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methyl-1-piperidinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.797285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8982936
• LogD (pH = 7.4): 1.9641352
• Log P: 1.9650475
• 摩尔折射率: 95.1965 cm^3
• 极化性: 35.7007 Å^3
• 极化表面积: 79.45 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: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.45
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4