1-{4-[(4-methoxy-3-{[1-(4-methylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 662750
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: C(=O)(N1CCC(Oc2c(ccc(c2)CN2CCN(C(=O)C)CC2)OC)CC1)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)c1ccc(cc1)C)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C27H35N3O4/c1-20-4-7-23(8-5-20)27(32)30-12-10-24(11-13-30)34-26-18-22(6-9-25(26)33-3)19-28-14-16-29(17-15-28)21(2)31/h4-9,18,24H,10-17,19H2,1-3H3
• InChIKey: FJVWPJVICYXVFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-methoxy-3-{[1-(4-methylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-methoxy-3-{[1-(4-methylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl]piperazin-1-yl}ethanone
• 别名: 1-acetyl-4-(4-methoxy-3-{[1-(4-methylbenzoyl)-4-piperidinyl]oxy}benzyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3675975
• LogD (pH = 7.4): 2.2555745
• Log P: 2.2946103
• 摩尔折射率: 133.2824 cm^3
• 极化性: 51.087776 Å^3
• 极化表面积: 62.32 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: 2.1
• LOG S: -2.73
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5