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

• ChemBase编号: 392269
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: c1(scc(c1)CN1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1)C(=O)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H31N3O2S/c1-18(27)23-14-19(17-29-23)15-24-9-5-6-20(16-24)25-10-12-26(13-11-25)21-7-3-4-8-22(21)28-2/h3-4,7-8,14,17,20H,5-6,9-13,15-16H2,1-2H3
• InChIKey: VOQMCADNYYLODA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1941998
• LogD (pH = 7.4): 2.9274414
• Log P: 3.449949
• 摩尔折射率: 120.1355 cm^3
• 极化性: 45.99096 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.65
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5