[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[2-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 407820
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2c(n3nccc3)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C21H28N4O2/c26-16-18-15-24(14-17(18)13-23-10-4-1-5-11-23)21(27)19-7-2-3-8-20(19)25-12-6-9-22-25/h2-3,6-9,12,17-18,26H,1,4-5,10-11,13-16H2/t17-,18-/m1/s1
• InChIKey: WEYXFFWCPRTRLT-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[2-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[2-(pyrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[2-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.061936
• LogD (pH = 7.4): -0.6301186
• Log P: 1.2616688
• 摩尔折射率: 107.3043 cm^3
• 极化性: 41.18742 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.72
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5