3-[(3R,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 726004
• 分子式: C18H27Cl2N3O2
• 平均质量: 388.33188
• 单一同位素质量: 387.14803248
• SMILES: c1(CN2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)c(Cl)cncc1Cl
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C18H27Cl2N3O2/c19-16-10-21-11-17(20)15(16)13-22-4-3-18(14(12-22)2-1-7-24)23-5-8-25-9-6-23/h10-11,14,18,24H,1-9,12-13H2/t14-,18+/m1/s1
• InChIKey: FMLYUUSZOYHYTB-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(3,5-dichloropyridin-4-yl)methyl]-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): -1.43863
• LogD (pH = 7.4): 0.68042594
• Log P: 1.6451474
• 摩尔折射率: 102.1261 cm^3
• 极化性: 40.08256 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.26
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6