3-[(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 822770
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c12c(CN3C[C@H]([C@@H](N4CCOCC4)CC3)CCCO)cccc1non2
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cccc2c1non2
• InChI: InChI=1S/C19H28N4O3/c24-10-2-4-15-13-22(7-6-18(15)23-8-11-25-12-9-23)14-16-3-1-5-17-19(16)21-26-20-17/h1,3,5,15,18,24H,2,4,6-14H2/t15-,18+/m1/s1
• InChIKey: CWUCGIRTKXTRTE-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.253489
• LogD (pH = 7.4): -0.95349556
• Log P: 1.0047532
• 摩尔折射率: 100.7502 cm^3
• 极化性: 39.81516 Å^3
• 极化表面积: 74.86 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: 7
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.43
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 6