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

• ChemBase编号: 457828
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1cc(OC)ccc1n1cccn1
• InChI: InChI=1S/C17H23N3O3/c1-23-15-3-4-16(20-7-2-6-18-20)14(9-15)10-19-8-5-13(12-21)17(22)11-19/h2-4,6-7,9,13,17,21-22H,5,8,10-12H2,1H3/t13-,17-/m1/s1
• InChIKey: FNOKAAQZMDVRQH-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.451214
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9832476
• LogD (pH = 7.4): -0.21064118
• Log P: 0.5881033
• 摩尔折射率: 89.2306 cm^3
• 极化性: 34.843407 Å^3
• 极化表面积: 70.75 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: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -0.81
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5