3-[(3R,4S)-1-(8-chloroquinolin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 457263
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: n1c(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)ccc2c1c(Cl)ccc2
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C21H28ClN3O2/c22-18-5-1-3-16-6-7-20(23-21(16)18)25-9-8-19(17(15-25)4-2-12-26)24-10-13-27-14-11-24/h1,3,5-7,17,19,26H,2,4,8-15H2/t17-,19+/m1/s1
• InChIKey: DITBSQYLDXXLEX-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(8-chloroquinolin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(8-chloroquinolin-2-yl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(8-chloroquinolin-2-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.939966
• LogD (pH = 7.4): 2.6693375
• Log P: 3.1775346
• 摩尔折射率: 109.5989 cm^3
• 极化性: 43.442093 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.71
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5