methyl(naphthalen-1-ylmethyl)[(3-{2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine

• ChemBase编号: 554905
• 分子式: C31H34N4O2
• 平均质量: 494.62726
• 单一同位素质量: 494.26817635
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(Cc2c3c(ccc2)cccc3)C)ccc1)c1ncccc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C31H34N4O2/c1-33(24-27-11-7-10-26-9-2-3-13-29(26)27)23-25-8-6-12-28(22-25)37-21-20-34-16-18-35(19-17-34)31(36)30-14-4-5-15-32-30/h2-15,22H,16-21,23-24H2,1H3
• InChIKey: RDZOSKMDJYNNEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(naphthalen-1-ylmethyl)[(3-{2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• IUPAC传统名: methyl(naphthalen-1-ylmethyl)[(3-{2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• 别名: N-methyl-1-(1-naphthyl)-N-(3-{2-[4-(2-pyridinylcarbonyl)-1-piperazinyl]ethoxy}benzyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42337564
• LogD (pH = 7.4): 2.9764788
• Log P: 4.585932
• 摩尔折射率: 148.6087 cm^3
• 极化性: 58.596813 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.64
• LOG S: -3.93
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9