1-[3-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 566459
• 分子式: C31H34N2O2S
• 平均质量: 498.67886
• 单一同位素质量: 498.23409934
• SMILES: N1(C(=O)Cc2cscc2)CC(COc2ccc(CN(Cc3c4c(ccc3)cccc4)C)cc2)CCC1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)Cc1cscc1
• InChI: InChI=1S/C31H34N2O2S/c1-32(21-28-9-4-8-27-7-2-3-10-30(27)28)19-24-11-13-29(14-12-24)35-22-26-6-5-16-33(20-26)31(34)18-25-15-17-36-23-25/h2-4,7-15,17,23,26H,5-6,16,18-22H2,1H3
• InChIKey: XDDBBAJMNJNTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: N-methyl-1-(1-naphthyl)-N-(4-{[1-(3-thienylacetyl)-3-piperidinyl]methoxy}benzyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6128786
• LogD (pH = 7.4): 4.178615
• Log P: 5.841561
• 摩尔折射率: 148.3959 cm^3
• 极化性: 58.655655 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 5.13
• LOG S: -6.12
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9