[(3R,5R)-1-[(5-cyclopentylthiophen-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 566787
• 分子式: C21H34N2O2S
• 平均质量: 378.57186
• 单一同位素质量: 378.23409934
• SMILES: s1c(ccc1CN1C[C@@H](CN2CCOCC2)C[C@H](C1)CO)C1CCCC1
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C21H34N2O2S/c24-16-18-11-17(12-22-7-9-25-10-8-22)13-23(14-18)15-20-5-6-21(26-20)19-3-1-2-4-19/h5-6,17-19,24H,1-4,7-16H2/t17-,18-/m1/s1
• InChIKey: JQYHIUNIFMBBKX-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2043954
• LogD (pH = 7.4): 0.8978071
• Log P: 2.910698
• 摩尔折射率: 108.4886 cm^3
• 极化性: 42.38086 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.89
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6