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

• ChemBase编号: 332636
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CN(C)C)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CN(C)C
• InChI: InChI=1S/C20H32N4O2/c1-21(2)16-20(25)24-10-6-7-17(15-24)22-11-13-23(14-12-22)18-8-4-5-9-19(18)26-3/h4-5,8-9,17H,6-7,10-16H2,1-3H3
• InChIKey: INHHYIIVOROVAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2725382
• LogD (pH = 7.4): 0.7707861
• Log P: 1.3733399
• 摩尔折射率: 105.9304 cm^3
• 极化性: 40.73124 Å^3
• 极化表面积: 39.26 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: 1.55
• LOG S: -0.41
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3