1-[4-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 570985
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: c1(scc(c1)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC)C(=O)C
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1csc(c1)C(=O)C)CC1CCN(CC1)C
• InChI: InChI=1S/C23H32N2O2S/c1-18(26)23-14-21(17-28-23)16-25(15-20-8-11-24(2)12-9-20)13-10-19-4-6-22(27-3)7-5-19/h4-7,14,17,20H,8-13,15-16H2,1-3H3
• InChIKey: VBKIKTJIVYSDDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)methyl]amino}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913762
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.667572
• LogD (pH = 7.4): 0.47512734
• Log P: 3.7280414
• 摩尔折射率: 117.9933 cm^3
• 极化性: 45.504055 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -1.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8