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

• ChemBase编号: 856906
• 分子式: C26H37N3O2S
• 平均质量: 455.65588
• 单一同位素质量: 455.26064844
• SMILES: N1(C(=O)Cc2cscc2)CC(COc2cc(CN(C3CCN(CC3)C)C)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(c1)OCC1CCCN(C1)C(=O)Cc1cscc1)C
• InChI: InChI=1S/C26H37N3O2S/c1-27-12-8-24(9-13-27)28(2)17-21-5-3-7-25(15-21)31-19-23-6-4-11-29(18-23)26(30)16-22-10-14-32-20-22/h3,5,7,10,14-15,20,23-24H,4,6,8-9,11-13,16-19H2,1-2H3
• InChIKey: QJDIUGYSHFXVEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8499428
• LogD (pH = 7.4): 0.6486693
• Log P: 3.1544173
• 摩尔折射率: 132.7842 cm^3
• 极化性: 51.513195 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.25
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8