1-[(5-cyclopentylthiophen-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 745247
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C1(n2cncc2)(C(=O)O)CCN(Cc2sc(cc2)C2CCCC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccc(s1)C1CCCC1)n1cncc1
• InChI: InChI=1S/C19H25N3O2S/c23-18(24)19(22-12-9-20-14-22)7-10-21(11-8-19)13-16-5-6-17(25-16)15-3-1-2-4-15/h5-6,9,12,14-15H,1-4,7-8,10-11,13H2,(H,23,24)
• InChIKey: QROOTDRAQIDNTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopentylthiophen-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-cyclopentylthiophen-2-yl)methyl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5-cyclopentyl-2-thienyl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7139053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10394606
• LogD (pH = 7.4): 0.61491054
• Log P: 0.6167942
• 摩尔折射率: 98.4392 cm^3
• 极化性: 37.99859 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -6.59
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5