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

• ChemBase编号: 591496
• 分子式: C20H25NO3S
• 平均质量: 359.4824
• 单一同位素质量: 359.15551467
• SMILES: c1(scc(c1)CN1CCC(COc2ccc(cc2)OC)CC1)C(=O)C
• Canonical SMILES: COc1ccc(cc1)OCC1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H25NO3S/c1-15(22)20-11-17(14-25-20)12-21-9-7-16(8-10-21)13-24-19-5-3-18(23-2)4-6-19/h3-6,11,14,16H,7-10,12-13H2,1-2H3
• InChIKey: SVFYEAIVQNVZAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(4-methoxyphenoxymethyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(4-methoxyphenoxymethyl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-[4-({4-[(4-methoxyphenoxy)methyl]piperidin-1-yl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4013181
• LogD (pH = 7.4): 3.0158105
• Log P: 3.3403122
• 摩尔折射率: 101.1588 cm^3
• 极化性: 39.203598 Å^3
• 极化表面积: 38.77 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: 3.31
• LOG S: -3.64
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7