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

• ChemBase编号: 691499
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H25N3O3/c1-12-10-19(15(20)13-9-17-18(2)11-13)6-5-16(12,21)14-3-7-22-8-4-14/h9,11-12,14,21H,3-8,10H2,1-2H3/t12-,16+/m1/s1
• InChIKey: OUBCOQXYNBCEKP-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-(1-methyl-1H-pyrazole-4-carbonyl)-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-(1-methylpyrazole-4-carbonyl)-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15797676
• LogD (pH = 7.4): -0.15796322
• Log P: -0.157963
• 摩尔折射率: 95.157 cm^3
• 极化性: 31.889698 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.15
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2