1-{4-[({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 563090
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC2CCN(C(=O)C)CC2)cccn1
• Canonical SMILES: CC(=O)N1CCC(CC1)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H33N5O/c1-19-6-3-4-8-23(19)28-14-16-29(17-15-28)24-21(7-5-11-25-24)18-26-22-9-12-27(13-10-22)20(2)30/h3-8,11,22,26H,9-10,12-18H2,1-2H3
• InChIKey: MRVYXTMTRCKJSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]piperidin-1-yl}ethanone
• 别名: 1-acetyl-N-({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6086428
• LogD (pH = 7.4): 0.8157742
• Log P: 2.5217853
• 摩尔折射率: 123.2033 cm^3
• 极化性: 46.445915 Å^3
• 极化表面积: 51.71 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: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.78
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5