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

• ChemBase编号: 318063
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C[C@H]([C@@](CC1)(C1CCC1)O)C)C1CCN(C(=O)c2ncccc2)CC1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C21H31N3O2/c1-16-15-24(14-10-21(16,26)17-5-4-6-17)18-8-12-23(13-9-18)20(25)19-7-2-3-11-22-19/h2-3,7,11,16-18,26H,4-6,8-10,12-15H2,1H3/t16-,21+/m1/s1
• InChIKey: ULUBNMOJKUMIHO-IERDGZPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.948387
• LogD (pH = 7.4): -0.59671634
• Log P: 1.41252
• 摩尔折射率: 102.4253 cm^3
• 极化性: 39.850903 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.89
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3