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

• ChemBase编号: 817410
• 分子式: C22H29FN2OS
• 平均质量: 388.5418632
• 单一同位素质量: 388.19846278
• SMILES: c1(scc(c1)CN(CC1CCN(CCc2ccc(F)cc2)CC1)C)C(=O)C
• Canonical SMILES: CN(Cc1csc(c1)C(=O)C)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN2OS/c1-17(26)22-13-20(16-27-22)15-24(2)14-19-8-11-25(12-9-19)10-7-18-3-5-21(23)6-4-18/h3-6,13,16,19H,7-12,14-15H2,1-2H3
• InChIKey: LWRQRSMXUOEAEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)(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): -1.5413547
• LogD (pH = 7.4): 1.6533581
• Log P: 4.0284147
• 摩尔折射率: 111.7465 cm^3
• 极化性: 42.63289 Å^3
• 极化表面积: 23.55 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: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -3.5
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8