(3R,4R)-4-(morpholin-4-yl)-1-[(3-phenoxyphenyl)methyl]piperidin-3-ol

• ChemBase编号: 496231
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: [C@@H]1([C@@H](CN(CC1)Cc1cc(Oc2ccccc2)ccc1)O)N1CCOCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c25-22-17-23(10-9-21(22)24-11-13-26-14-12-24)16-18-5-4-8-20(15-18)27-19-6-2-1-3-7-19/h1-8,15,21-22,25H,9-14,16-17H2/t21-,22-/m1/s1
• InChIKey: KVLRNRVHOQCRNI-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6408421
• LogD (pH = 7.4): 1.5308867
• Log P: 2.5329409
• 摩尔折射率: 106.4642 cm^3
• 极化性: 41.980804 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -1.62
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5