3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one

• ChemBase编号: 773009
• 分子式: C25H38ClN3O3
• 平均质量: 464.04052
• 单一同位素质量: 463.26016977
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2ccc(Cl)cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H38ClN3O3/c1-19-15-29(16-20(2)32-19)25(30)8-5-22-18-27(17-21-3-6-23(26)7-4-21)10-9-24(22)28-11-13-31-14-12-28/h3-4,6-7,19-20,22,24H,5,8-18H2,1-2H3/t19-,20+,22-,24+/m0/s1
• InChIKey: FWMUYBNLWXIWMD-JXKFMYIUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
• 别名: (2R*,6S*)-4-{3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]propanoyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.82338417
• LogD (pH = 7.4): 1.5075599
• Log P: 2.6302712
• 摩尔折射率: 128.7426 cm^3
• 极化性: 50.640903 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 2.7
• LOG S: -1.77
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6