1-{4-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 539291
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: c1(scc(c1)CN(Cc1ccncc1)CC1CCN(CC1)CCOC)C(=O)C
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1csc(c1)C(=O)C)Cc1ccncc1
• InChI: InChI=1S/C22H31N3O2S/c1-18(26)22-13-21(17-28-22)16-25(14-19-3-7-23-8-4-19)15-20-5-9-24(10-6-20)11-12-27-2/h3-4,7-8,13,17,20H,5-6,9-12,14-16H2,1-2H3
• InChIKey: KLNCGVSOPHFPEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -0.97
• 极化表面积: 45.67 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.913751
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.692569
• LogD (pH = 7.4): 0.3818774
• Log P: 2.3324034
• 摩尔折射率: 115.6617 cm^3
• 极化性: 44.691982 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10