1-(morpholin-4-yl)-3-{1-[(3-phenoxyphenyl)methyl]piperidin-4-yl}propan-1-one

• ChemBase编号: 676393
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(C(=O)CCC2CCN(Cc3cc(Oc4ccccc4)ccc3)CC2)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C25H32N2O3/c28-25(27-15-17-29-18-16-27)10-9-21-11-13-26(14-12-21)20-22-5-4-8-24(19-22)30-23-6-2-1-3-7-23/h1-8,19,21H,9-18,20H2
• InChIKey: IBLHMJLXGLSBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-{1-[(3-phenoxyphenyl)methyl]piperidin-4-yl}propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-{1-[(3-phenoxyphenyl)methyl]piperidin-4-yl}propan-1-one
• 别名: 4-{3-[1-(3-phenoxybenzyl)-4-piperidinyl]propanoyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42801774
• LogD (pH = 7.4): 2.0870235
• Log P: 3.5431197
• 摩尔折射率: 119.0896 cm^3
• 极化性: 46.567883 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -3.03
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7