(3R,4R)-1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 621977
• 分子式: C15H21ClN4O3
• 平均质量: 340.80524
• 单一同位素质量: 340.13021823
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C15H21ClN4O3/c1-9-5-12(18-23-9)14-11(15(16)19(2)17-14)6-20-4-3-10(8-21)13(22)7-20/h5,10,13,21-22H,3-4,6-8H2,1-2H3/t10-,13+/m1/s1
• InChIKey: APZWJAWNXSSQTL-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-{[5-chloro-1-methyl-3-(5-methyl-3-isoxazolyl)-1H-pyrazol-4-yl]methyl}-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451209
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2782928
• LogD (pH = 7.4): 0.19067708
• Log P: 0.38990417
• 摩尔折射率: 99.0989 cm^3
• 极化性: 34.490734 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.57
• LOG S: -0.19
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 4