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

• ChemBase编号: 568183
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(sc(cc1)CN1C[C@@H](CN2CCOCC2)C[C@H](C1)CO)c1n[nH]cc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C19H28N4O2S/c24-14-16-9-15(10-22-5-7-25-8-6-22)11-23(12-16)13-17-1-2-19(26-17)18-3-4-20-21-18/h1-4,15-16,24H,5-14H2,(H,20,21)/t15-,16-/m1/s1
• InChIKey: KEEAABGLUQOPKS-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.344111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6318183
• LogD (pH = 7.4): -0.49030778
• Log P: 1.4418038
• 摩尔折射率: 105.2726 cm^3
• 极化性: 41.756454 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: 0.55
• LOG S: -1.75
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6