(2S)-2-(dimethylamino)-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-phenylpropan-1-one

• ChemBase编号: 340578
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(=O)(N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1)[C@@H](N(C)C)Cc1ccccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)[C@@H](N(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H35N3O2/c1-17-15-25(16-18(2)27-17)20-10-12-24(13-11-20)22(26)21(23(3)4)14-19-8-6-5-7-9-19/h5-9,17-18,20-21H,10-16H2,1-4H3/t17-,18+,21-/m0/s1
• InChIKey: DWPOGNHTYATIGS-UEXGIBASSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(dimethylamino)-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-phenylpropan-1-one
• IUPAC传统名: (2S)-2-(dimethylamino)-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-phenylpropan-1-one
• 别名: ((1S)-1-benzyl-2-{4-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-2-oxoethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3734498
• LogD (pH = 7.4): 1.0584761
• Log P: 2.1751087
• 摩尔折射率: 110.1644 cm^3
• 极化性: 43.295902 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.34
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5