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

• ChemBase编号: 356629
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1C[C@H]([C@H](CC1)CO)O)OC
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1ccc(c(c1)Cn1cccn1)OC
• InChI: InChI=1S/C18H25N3O3/c1-24-18-4-3-14(9-16(18)11-21-7-2-6-19-21)10-20-8-5-15(13-22)17(23)12-20/h2-4,6-7,9,15,17,22-23H,5,8,10-13H2,1H3/t15-,17-/m1/s1
• InChIKey: IQVOBPARXQXRSF-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.451215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8195177
• LogD (pH = 7.4): -0.054477166
• Log P: 0.65461797
• 摩尔折射率: 104.3849 cm^3
• 极化性: 35.93544 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -0.63
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 6