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

• ChemBase编号: 855985
• 分子式: C26H37N3O2S
• 平均质量: 455.65588
• 单一同位素质量: 455.26064844
• SMILES: C(=O)(N1CC(COc2cc(CN(C3CCN(CC3)C)C)ccc2)CCC1)Cc1sccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(c1)OCC1CCCN(C1)C(=O)Cc1cccs1)C
• InChI: InChI=1S/C26H37N3O2S/c1-27-13-10-23(11-14-27)28(2)18-21-6-3-8-24(16-21)31-20-22-7-4-12-29(19-22)26(30)17-25-9-5-15-32-25/h3,5-6,8-9,15-16,22-23H,4,7,10-14,17-20H2,1-2H3
• InChIKey: LTWNULRLJMUPSD-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-2-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenoxymethyl)piperidin-1-yl]-2-(thiophen-2-yl)ethanone
• 别名: N,1-dimethyl-N-(3-{[1-(2-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): -1.7175033
• LogD (pH = 7.4): 0.7811087
• Log P: 3.2868567
• 摩尔折射率: 132.5683 cm^3
• 极化性: 51.515366 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: -3.29
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8