2-[3-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)phenoxy]acetamide

• ChemBase编号: 363912
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C2CCN(Cc3cc(OCC(=O)N)ccc3)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H31N3O3/c1-15-11-23(12-16(2)26-15)18-6-8-22(9-7-18)13-17-4-3-5-19(10-17)25-14-20(21)24/h3-5,10,15-16,18H,6-9,11-14H2,1-2H3,(H2,21,24)/t15-,16+
• InChIKey: UUQIPQZABLXJNC-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)phenoxy]acetamide
• 别名: 2-[3-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}methyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.52365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2212694
• LogD (pH = 7.4): -0.5978298
• Log P: 1.0694678
• 摩尔折射率: 102.3339 cm^3
• 极化性: 40.278233 Å^3
• 极化表面积: 68.03 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: 1.22
• LOG S: -2.88
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 6