[(3R,4R)-1-(3-phenyl-1H-pyrazole-4-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 839538
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-15-18-14-25(13-17(18)12-24-9-5-2-6-10-24)21(27)19-11-22-23-20(19)16-7-3-1-4-8-16/h1,3-4,7-8,11,17-18,26H,2,5-6,9-10,12-15H2,(H,22,23)/t17-,18-/m1/s1
• InChIKey: CCVIEXACBRUBGM-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-phenyl-1H-pyrazole-4-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-phenyl-1H-pyrazole-4-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 10.820474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7921004
• LogD (pH = 7.4): -0.3282162
• Log P: 1.3807149
• 摩尔折射率: 107.3942 cm^3
• 极化性: 41.87361 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 0.78
• LOG S: -2.55
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5