3-[1-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 541101
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: N1(C(=O)CSCCN2CCCC2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)CSCCN1CCCC1
• InChI: InChI=1S/C20H28N2O3S/c23-19(15-26-12-11-21-8-1-2-9-21)22-10-4-7-18(14-22)16-5-3-6-17(13-16)20(24)25/h3,5-6,13,18H,1-2,4,7-12,14-15H2,(H,24,25)
• InChIKey: GDKDDYDCCWMEEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)piperidin-3-yl]benzoic acid
• 别名: 3-(1-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53776157
• LogD (pH = 7.4): -0.5375727
• Log P: -0.52973807
• 摩尔折射率: 106.4676 cm^3
• 极化性: 40.934483 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 3.65
• LOG S: -5.06
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7