methyl(naphthalen-1-ylmethyl)[(3-{2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine

• ChemBase编号: 326144
• 分子式: C29H32N4O2S
• 平均质量: 500.65498
• 单一同位素质量: 500.22459728
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2cc(CN(Cc3c4c(ccc3)cccc4)C)ccc2)scnc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cncs1
• InChI: InChI=1S/C29H32N4O2S/c1-31(21-25-9-5-8-24-7-2-3-11-27(24)25)20-23-6-4-10-26(18-23)35-17-16-32-12-14-33(15-13-32)29(34)28-19-30-22-36-28/h2-11,18-19,22H,12-17,20-21H2,1H3
• InChIKey: JRXLMBVGVPKJFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(naphthalen-1-ylmethyl)[(3-{2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• IUPAC传统名: methyl(naphthalen-1-ylmethyl)[(3-{2-[4-(1,3-thiazole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• 别名: N-methyl-1-(1-naphthyl)-N-(3-{2-[4-(1,3-thiazol-5-ylcarbonyl)-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): 0.4239612
• LogD (pH = 7.4): 2.6281903
• Log P: 4.2089863
• 摩尔折射率: 146.1301 cm^3
• 极化性: 57.23245 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.46
• LOG S: -3.34
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9