[(3R,5S)-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 482960
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1(nccc1)c1cc(c(CN2C[C@@H](CN3CCOCC3)C[C@H](C2)CO)cc1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C22H32N4O2/c1-18-11-22(26-6-2-5-23-26)4-3-21(18)16-25-14-19(12-20(15-25)17-27)13-24-7-9-28-10-8-24/h2-6,11,19-20,27H,7-10,12-17H2,1H3/t19-,20-/m1/s1
• InChIKey: LRAJOQOXZWFSEA-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5S)-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5S)-1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5S*)-1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.432569
• LogD (pH = 7.4): -0.47197047
• Log P: 1.7941966
• 摩尔折射率: 113.5499 cm^3
• 极化性: 44.178658 Å^3
• 极化表面积: 53.76 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: 1
• Log P: 1.07
• LOG S: -2.42
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6