[(3R,5S)-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 827741
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C[C@@H](CN2CCOCC2)C[C@H](C1)CO)Cc1ccncc1
• Canonical SMILES: OC[C@@H]1C[C@@H](CN(C1)Cc1ccncc1)CN1CCOCC1
• InChI: InChI=1S/C17H27N3O2/c21-14-17-9-16(11-19-5-7-22-8-6-19)12-20(13-17)10-15-1-3-18-4-2-15/h1-4,16-17,21H,5-14H2/t16-,17-/m1/s1
• InChIKey: JYESZTOFJVDRGV-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.942303
• LogD (pH = 7.4): -1.5917122
• Log P: -0.022715757
• 摩尔折射率: 87.9901 cm^3
• 极化性: 34.430794 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: -0.78
• LOG S: 0.52
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5