4-({4-methoxy-3-[2-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-2-yl)ethoxy]phenyl}methyl)piperazin-2-one

• ChemBase编号: 493753
• 分子式: C28H34F3N3O4
• 平均质量: 533.5824696
• 单一同位素质量: 533.25014124
• SMILES: C(=O)(N1C(CCOc2c(ccc(c2)CN2CC(=O)NCC2)OC)CCCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc(cc1OCCC1CCCCN1C(=O)Cc1cccc(c1)C(F)(F)F)CN1CCNC(=O)C1
• InChI: InChI=1S/C28H34F3N3O4/c1-37-24-9-8-21(18-33-13-11-32-26(35)19-33)16-25(24)38-14-10-23-7-2-3-12-34(23)27(36)17-20-5-4-6-22(15-20)28(29,30)31/h4-6,8-9,15-16,23H,2-3,7,10-14,17-19H2,1H3,(H,32,35)
• InChIKey: SOCYSWYXPPFQTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methoxy-3-[2-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-2-yl)ethoxy]phenyl}methyl)piperazin-2-one
• IUPAC传统名: 4-({4-methoxy-3-[2-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-2-yl)ethoxy]phenyl}methyl)piperazin-2-one
• 别名: 4-{4-methoxy-3-[2-(1-{[3-(trifluoromethyl)phenyl]acetyl}-2-piperidinyl)ethoxy]benzyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.640319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9444518
• LogD (pH = 7.4): 3.2447522
• Log P: 3.2503119
• 摩尔折射率: 138.0251 cm^3
• 极化性: 52.417313 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -4.24
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8