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

• ChemBase编号: 455843
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)C(N)(C)C)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)C(N)(C)C
• InChI: InChI=1S/C20H32N4O2/c1-20(2,21)19(25)24-10-6-7-16(15-24)22-11-13-23(14-12-22)17-8-4-5-9-18(17)26-3/h4-5,8-9,16H,6-7,10-15,21H2,1-3H3
• InChIKey: UAXMPZNYKJAVLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: (2-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-1,1-dimethyl-2-oxoethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7912817
• LogD (pH = 7.4): 0.13537176
• Log P: 1.5592417
• 摩尔折射率: 105.0683 cm^3
• 极化性: 40.73124 Å^3
• 极化表面积: 62.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.24
• 极化表面积: 62.04 Å^2
• 可自由旋转的化学键: 4