1-(azocan-1-yl)-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-one

• ChemBase编号: 524469
• 分子式: C23H43N3O2
• 平均质量: 393.60642
• 单一同位素质量: 393.33552763
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)CC(C)C)CCC(=O)N1CCCCCCC1
• Canonical SMILES: CC(CN1CC[C@H]([C@H](C1)CCC(=O)N1CCCCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C23H43N3O2/c1-20(2)18-24-13-10-22(25-14-16-28-17-15-25)21(19-24)8-9-23(27)26-11-6-4-3-5-7-12-26/h20-22H,3-19H2,1-2H3/t21-,22+/m0/s1
• InChIKey: OEXUWVPWQHQDCN-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(azocan-1-yl)-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-one
• 别名: 1-{3-[(3S*,4R*)-1-isobutyl-4-(4-morpholinyl)-3-piperidinyl]propanoyl}azocane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.409721
• LogD (pH = 7.4): 0.22040144
• Log P: 2.6709104
• 摩尔折射率: 116.5013 cm^3
• 极化性: 45.86055 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -0.17
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5