(3S,4R)-4-methyl-3-(2-methylpropyl)-1-(2-propylpyridine-4-carbonyl)piperidin-4-ol

• ChemBase编号: 716100
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(=O)c2cc(ncc2)CCC)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CC[C@@]([C@H](C1)CC(C)C)(C)O
• InChI: InChI=1S/C19H30N2O2/c1-5-6-17-12-15(7-9-20-17)18(22)21-10-8-19(4,23)16(13-21)11-14(2)3/h7,9,12,14,16,23H,5-6,8,10-11,13H2,1-4H3/t16-,19+/m0/s1
• InChIKey: TUOGSJAUOCJLRD-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-(2-propylpyridine-4-carbonyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-(2-propylpyridine-4-carbonyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-(2-propylisonicotinoyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.707141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5748236
• LogD (pH = 7.4): 2.5840378
• Log P: 2.5841568
• 摩尔折射率: 93.1218 cm^3
• 极化性: 36.01462 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.82
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5