1-(4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 629982
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: c1(scc(c1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C)C(=O)C
• Canonical SMILES: CN(Cc1csc(c1)C(=O)C)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H28N2O2S/c1-15-4-5-19(24-15)13-22-8-6-17(7-9-22)11-21(3)12-18-10-20(16(2)23)25-14-18/h4-5,10,14,17H,6-9,11-13H2,1-3H3
• InChIKey: KNVUXCKIDAMHJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913772
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7819707
• LogD (pH = 7.4): 0.6938839
• Log P: 2.8568594
• 摩尔折射率: 104.3157 cm^3
• 极化性: 39.84548 Å^3
• 极化表面积: 36.69 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: 3.33
• LOG S: -2.49
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7