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

• ChemBase编号: 425368
• 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)c1ccncc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C31H34N4O2/c1-33(24-28-9-5-8-26-7-2-3-11-30(26)28)23-25-6-4-10-29(22-25)37-21-20-34-16-18-35(19-17-34)31(36)27-12-14-32-15-13-27/h2-15,22H,16-21,23-24H2,1H3
• InChIKey: UXJZCURDAHKEOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0139695825
• LogD (pH = 7.4): 2.5848694
• Log P: 4.200082
• 摩尔折射率: 148.9807 cm^3
• 极化性: 58.590984 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: -3.25
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9