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

• ChemBase编号: 818108
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: C(=O)(N1CCC(Oc2c(ccc(c2)CN2CCN(C(=O)C)CC2)OC)CC1)c1cnccc1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)c1cccnc1)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H32N4O4/c1-19(30)28-14-12-27(13-15-28)18-20-5-6-23(32-2)24(16-20)33-22-7-10-29(11-8-22)25(31)21-4-3-9-26-17-21/h3-6,9,16-17,22H,7-8,10-15,18H2,1-2H3
• InChIKey: NVFGHQNTTPMSTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.36844182
• LogD (pH = 7.4): 0.524418
• Log P: 0.56351644
• 摩尔折射率: 126.0843 cm^3
• 极化性: 48.437798 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: 0.5
• LOG S: -0.99
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5