4-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 553980
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: c1(cc(sc1)CN1CC(c2ccc(C(=O)O)cc2)CCC1)CN1CCCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C22H28N2O2S/c25-22(26)19-7-5-18(6-8-19)20-4-3-11-24(14-20)15-21-12-17(16-27-21)13-23-9-1-2-10-23/h5-8,12,16,20H,1-4,9-11,13-15H2,(H,25,26)
• InChIKey: RPUMTQWRRIFIJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)benzoic acid
• 别名: 4-(1-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9217367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3065298
• LogD (pH = 7.4): 0.47233093
• Log P: 1.3015883
• 摩尔折射率: 111.5391 cm^3
• 极化性: 42.663723 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.58
• LOG S: -5.06
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6