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

• ChemBase编号: 458234
• 分子式: C29H41N3O3
• 平均质量: 479.65414
• 单一同位素质量: 479.31479219
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2c3c(ccc2)cccc3)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)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H41N3O3/c1-22-18-32(19-23(2)35-22)29(33)11-10-26-21-30(13-12-28(26)31-14-16-34-17-15-31)20-25-8-5-7-24-6-3-4-9-27(24)25/h3-9,22-23,26,28H,10-21H2,1-2H3/t22-,23+,26-,28+/m0/s1
• InChIKey: OGKKNPLBWHVBKA-CSXCRPTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: (2R*,6S*)-2,6-dimethyl-4-{3-[(3S*,4R*)-4-(4-morpholinyl)-1-(1-naphthylmethyl)-3-piperidinyl]propanoyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0668766
• LogD (pH = 7.4): 0.7137952
• Log P: 3.0157032
• 摩尔折射率: 140.388 cm^3
• 极化性: 56.3046 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: 3.16
• LOG S: -1.49
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6