[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[2-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 496193
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1(C(=O)c2c(n3nccc3)cccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C22H30N4O3/c27-15-17-6-10-24(11-7-17)12-18-13-25(14-19(18)16-28)22(29)20-4-1-2-5-21(20)26-9-3-8-23-26/h1-5,8-9,17-19,27-28H,6-7,10-16H2/t18-,19-/m1/s1
• InChIKey: OWMSTKFKCGXQCA-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1405115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0422332
• LogD (pH = 7.4): -1.480173
• Log P: 0.18996297
• 摩尔折射率: 113.7046 cm^3
• 极化性: 43.65025 Å^3
• 极化表面积: 81.83 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: -0.2
• LOG S: -3.24
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 6