1-{2-[1-({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 776499
• 分子式: C25H39N3O4
• 平均质量: 445.59486
• 单一同位素质量: 445.29405674
• SMILES: N1(C(=O)CCC1)CCC1CCN(Cc2cc(OCC(CN3CCOCC3)O)ccc2)CC1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C25H39N3O4/c29-23(19-27-13-15-31-16-14-27)20-32-24-4-1-3-22(17-24)18-26-10-6-21(7-11-26)8-12-28-9-2-5-25(28)30/h1,3-4,17,21,23,29H,2,5-16,18-20H2
• InChIKey: PBYDAEWXAJEXRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-[2-(1-{3-[2-hydroxy-3-(4-morpholinyl)propoxy]benzyl}-4-piperidinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.078804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0428
• LogD (pH = 7.4): -0.31126735
• Log P: 1.2346996
• 摩尔折射率: 126.2336 cm^3
• 极化性: 49.379704 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.16
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 10