(3R,4R)-1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 484303
• 分子式: C18H27ClN2O4
• 平均质量: 370.87098
• 单一同位素质量: 370.16593503
• SMILES: c1(c(cc(cc1OC)CN1C[C@H]([C@H](N2CCOCC2)CC1)O)Cl)OC
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C18H27ClN2O4/c1-23-17-10-13(9-14(19)18(17)24-2)11-20-4-3-15(16(22)12-20)21-5-7-25-8-6-21/h9-10,15-16,22H,3-8,11-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: GKLOYUVPRKVMSA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(3-chloro-4,5-dimethoxybenzyl)-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223105
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1525563
• LogD (pH = 7.4): 0.7580248
• Log P: 1.3213557
• 摩尔折射率: 97.9546 cm^3
• 极化性: 38.60373 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -0.85
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 3