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

• ChemBase编号: 718464
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: N1(c2c(C#N)cccn2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: N#Cc1cccnc1N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C19H21N3O/c1-19(23)9-11-22(18-16(13-20)8-5-10-21-18)14-17(19)12-15-6-3-2-4-7-15/h2-8,10,17,23H,9,11-12,14H2,1H3/t17-,19+/m0/s1
• InChIKey: PPZMAWJURZOGDN-PKOBYXMFSA-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-3-carbonitrile
• IUPAC传统名: 2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carbonitrile
• 别名: 2-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methyl-1-piperidinyl]nicotinonitrile

理论计算性质

JChem

• LogD (pH = 7.4): 2.970492
• Log P: 2.9705033
• 摩尔折射率: 91.8397 cm^3
• 极化性: 34.705463 Å^3
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.696607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9695833

Provided by Chembridge

• Log P: 3.09
• LOG S: -4.35
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1