4-[3-({1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)benzoyl]morpholine

• ChemBase编号: 540600
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C(=O)(N1CCOCC1)c1cc(OC2CCN(Cc3c(ccc(c3)C)C)CC2)ccc1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(CC1)Oc1cccc(c1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C25H32N2O3/c1-19-6-7-20(2)22(16-19)18-26-10-8-23(9-11-26)30-24-5-3-4-21(17-24)25(28)27-12-14-29-15-13-27/h3-7,16-17,23H,8-15,18H2,1-2H3
• InChIKey: MRRGJDSEFUJORT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-({1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)benzoyl]morpholine
• IUPAC传统名: 4-[3-({1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)benzoyl]morpholine
• 别名: 4-(3-{[1-(2,5-dimethylbenzyl)-4-piperidinyl]oxy}benzoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55299103
• LogD (pH = 7.4): 2.208778
• Log P: 3.6731884
• 摩尔折射率: 120.6136 cm^3
• 极化性: 46.134113 Å^3
• 极化表面积: 42.01 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: 3.79
• LOG S: -3.6
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5