(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1H-pyrrole-2-carbonyl)piperidin-4-ol

• ChemBase编号: 692408
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C16H24N2O3/c1-12-11-18(15(19)14-3-2-7-17-14)8-6-16(12,20)13-4-9-21-10-5-13/h2-3,7,12-13,17,20H,4-6,8-11H2,1H3/t12-,16+/m1/s1
• InChIKey: RUXOBHHBBUJZAC-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1H-pyrrole-2-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1H-pyrrole-2-carbonyl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-(1H-pyrrol-2-ylcarbonyl)-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.643514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4140621
• LogD (pH = 7.4): 0.41406193
• Log P: 0.4140622
• 摩尔折射率: 80.8899 cm^3
• 极化性: 31.004065 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.91
• LOG S: -1.86
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 2