2,4-dichloro-3-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 364771
• 分子式: C19H28Cl2N2O3
• 平均质量: 403.34322
• 单一同位素质量: 402.14769813
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C19H28Cl2N2O3/c20-16-3-4-18(25)19(21)15(16)13-22-6-5-17(14(12-22)2-1-9-24)23-7-10-26-11-8-23/h3-4,14,17,24-25H,1-2,5-13H2/t14-,17+/m1/s1
• InChIKey: VGIVPDRZNUBMNO-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-3-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2,4-dichloro-3-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}phenol
• 别名: 2,4-dichloro-3-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.320173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3771945
• LogD (pH = 7.4): 1.4246528
• Log P: 1.5069578
• 摩尔折射率: 106.2639 cm^3
• 极化性: 41.568573 Å^3
• 极化表面积: 56.17 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: 2
• Log P: 2.02
• LOG S: -2.28
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6