[(3R,5S)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 394280
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H36N4O2/c26-16-18-10-17(12-24-6-8-27-9-7-24)13-25(14-18)15-20-11-22-23-21(20)19-4-2-1-3-5-19/h11,17-19,26H,1-10,12-16H2,(H,22,23)/t17-,18-/m1/s1
• InChIKey: QWDNKOLMOFUECG-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5S)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5S)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5S*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.695212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1446128
• LogD (pH = 7.4): 0.22450534
• Log P: 1.7440131
• 摩尔折射率: 109.6281 cm^3
• 极化性: 42.378437 Å^3
• 极化表面积: 64.62 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: 1.33
• LOG S: -2.49
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6