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

• ChemBase编号: 578128
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2c3c(ccc2OC)cccc3)cccn1
• Canonical SMILES: COc1ccc2c(c1CNCc1cccnc1N1CCN(CC1)C(=O)C)cccc2
• InChI: InChI=1S/C24H28N4O2/c1-18(29)27-12-14-28(15-13-27)24-20(7-5-11-26-24)16-25-17-22-21-8-4-3-6-19(21)9-10-23(22)30-2/h3-11,25H,12-17H2,1-2H3
• InChIKey: UPORRRDOLYLLKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.052161906
• LogD (pH = 7.4): 1.8242314
• Log P: 2.646716
• 摩尔折射率: 119.7385 cm^3
• 极化性: 46.939995 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 0.8
• LOG S: -3.17
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5