3-[(3R,4S)-4-(morpholin-4-yl)-1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-3-yl]propan-1-ol

• ChemBase编号: 528561
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(nnc(o1)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO)c1cnccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C20H29N5O3/c26-10-2-4-17-14-24(7-5-18(17)25-8-11-27-12-9-25)15-19-22-23-20(28-19)16-3-1-6-21-13-16/h1,3,6,13,17-18,26H,2,4-5,7-12,14-15H2/t17-,18+/m1/s1
• InChIKey: RVITUELGEMPQRR-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-morpholin-4-yl-1-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.7824407
• LogD (pH = 7.4): -1.5066028
• Log P: -0.48356548
• 摩尔折射率: 117.8707 cm^3
• 极化性: 41.679398 Å^3
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.77
• LOG S: -0.36
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 7