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

• ChemBase编号: 392181
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C17H25N3O2/c1-12-11-20(9-7-17(12,22)14-4-3-5-14)16(21)13-6-8-19-15(10-13)18-2/h6,8,10,12,14,22H,3-5,7,9,11H2,1-2H3,(H,18,19)/t12-,17+/m1/s1
• InChIKey: GKTXUQLJZPKHCJ-PXAZEXFGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.279447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9779887
• LogD (pH = 7.4): 1.0658463
• Log P: 1.0670993
• 摩尔折射率: 87.8535 cm^3
• 极化性: 32.82857 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.6
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3