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

• ChemBase编号: 660532
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: c1(scc(c1)CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1)C(=O)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1csc(c1)C(=O)C)N1CCCC1
• InChI: InChI=1S/C23H28N2O3S/c1-17(26)22-14-18(16-29-22)15-24-12-8-21(9-13-24)28-20-6-4-19(5-7-20)23(27)25-10-2-3-11-25/h4-7,14,16,21H,2-3,8-13,15H2,1H3
• InChIKey: ZVQRQDBMDFXFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({4-[4-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}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): 1.3305523
• LogD (pH = 7.4): 2.6226153
• Log P: 2.7411726
• 摩尔折射率: 116.2904 cm^3
• 极化性: 44.318985 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.92
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6