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

• ChemBase编号: 319886
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(C(=O)Cc2cn(cc2)C)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C23H32N4O2/c1-24-11-9-19(17-24)16-23(28)27-10-5-6-20(18-27)25-12-14-26(15-13-25)21-7-3-4-8-22(21)29-2/h3-4,7-9,11,17,20H,5-6,10,12-16,18H2,1-2H3
• InChIKey: OHGWEPCRVDUGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-(1-methylpyrrol-3-yl)ethanone
• 别名: 1-(2-methoxyphenyl)-4-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67853576
• LogD (pH = 7.4): 2.2940283
• Log P: 2.6197414
• 摩尔折射率: 116.8788 cm^3
• 极化性: 44.58206 Å^3
• 极化表面积: 40.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.5
• 极化表面积: 40.95 Å^2
• 可自由旋转的化学键: 4