1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 332285
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: N1(C(=O)CCc2sccc2)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CCc1cccs1
• InChI: InChI=1S/C23H31N3O2S/c1-28-21-8-6-19(7-9-21)24-13-15-25(16-14-24)20-4-2-12-26(18-20)23(27)11-10-22-5-3-17-29-22/h3,5-9,17,20H,2,4,10-16,18H2,1H3
• InChIKey: BGTNZAJLMABECY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• 别名: 1-(4-methoxyphenyl)-4-{1-[3-(2-thienyl)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5057738
• LogD (pH = 7.4): 3.207043
• Log P: 3.6736312
• 摩尔折射率: 118.8682 cm^3
• 极化性: 45.604507 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.73
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5