2-[1-(1-cyclobutanecarbonylpiperidin-4-yl)-N-methylformamido]-2-(thiophen-2-yl)acetic acid

• ChemBase ID: 663776
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: N(C(c1sccc1)C(=O)O)(C(=O)C1CCN(C(=O)C2CCC2)CC1)C
• Canonical SMILES: OC(=O)C(N(C(=O)C1CCN(CC1)C(=O)C1CCC1)C)c1cccs1
• InChI: InChI=1S/C18H24N2O4S/c1-19(15(18(23)24)14-6-3-11-25-14)16(21)13-7-9-20(10-8-13)17(22)12-4-2-5-12/h3,6,11-13,15H,2,4-5,7-10H2,1H3,(H,23,24)
• InChIKey: WHGBZPOWPIEHNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-cyclobutanecarbonylpiperidin-4-yl)-N-methylformamido]-2-(thiophen-2-yl)acetic acid
• IUPAC Traditional name: [1-(1-cyclobutanecarbonylpiperidin-4-yl)-N-methylformamido](thiophen-2-yl)acetic acid
• Synonyms: [{[1-(cyclobutylcarbonyl)-4-piperidinyl]carbonyl}(methyl)amino](2-thienyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0654445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23546757
• LogD (pH = 7.4): -1.4381051
• Log P: 1.682243
• Molar Refractivity: 93.5894 cm^3
• Polarizability: 36.32023 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -3.24
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5