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

• ChemBase编号: 763930
• 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)c2ccncc2)CC1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C21H31N3O2/c1-16-15-24(14-9-21(16,26)18-3-2-4-18)19-7-12-23(13-8-19)20(25)17-5-10-22-11-6-17/h5-6,10-11,16,18-19,26H,2-4,7-9,12-15H2,1H3/t16-,21+/m1/s1
• InChIKey: YFMBLQDTBBNICZ-IERDGZPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3460248
• LogD (pH = 7.4): -1.0150368
• Log P: 1.0266697
• 摩尔折射率: 102.7973 cm^3
• 极化性: 39.845295 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: 0.89
• LOG S: -2.57
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3