(3S,4R)-3-benzyl-4-methyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-ol

• ChemBase编号: 338751
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C20H25N3O2/c1-20(25)9-11-23(14-17(20)12-15-6-4-3-5-7-15)19(24)16-8-10-22-18(13-16)21-2/h3-8,10,13,17,25H,9,11-12,14H2,1-2H3,(H,21,22)/t17-,20+/m0/s1
• InChIKey: JQVCCEHWRYRNCR-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-4-methyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-4-methyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-[2-(methylamino)isonicotinoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.696449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6880299
• LogD (pH = 7.4): 1.7758812
• Log P: 1.777134
• 摩尔折射率: 100.7551 cm^3
• 极化性: 37.618397 Å^3
• 极化表面积: 65.46 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: 2.04
• LOG S: -3.42
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4