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

• ChemBase编号: 563022
• 分子式: C25H35N3O2S
• 平均质量: 441.6293
• 单一同位素质量: 441.24499838
• SMILES: N1(C(=O)Cc2cscc2)CCC(CC1)Oc1ccc(CN(C2CCN(CC2)C)C)cc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccc(cc1)OC1CCN(CC1)C(=O)Cc1cscc1)C
• InChI: InChI=1S/C25H35N3O2S/c1-26-12-7-22(8-13-26)27(2)18-20-3-5-23(6-4-20)30-24-9-14-28(15-10-24)25(29)17-21-11-16-31-19-21/h3-6,11,16,19,22,24H,7-10,12-15,17-18H2,1-2H3
• InChIKey: PLTYMROHVTVPKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4005253
• LogD (pH = 7.4): 0.06057865
• Log P: 2.6522596
• 摩尔折射率: 128.065 cm^3
• 极化性: 49.67029 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.73
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7