2-(4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}morpholin-3-yl)acetic acid

• ChemBase ID: 566633
• Molecular Formular: C17H26N2O3S
• Molecular Mass: 338.46494
• Monoisotopic Mass: 338.1664137
• SMILES: N1(C(CC(=O)O)COCC1)Cc1sc(cc1)CN1CCCCC1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C17H26N2O3S/c20-17(21)10-14-13-22-9-8-19(14)12-16-5-4-15(23-16)11-18-6-2-1-3-7-18/h4-5,14H,1-3,6-13H2,(H,20,21)
• InChIKey: SYISDRPURITDRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}morpholin-3-yl)acetic acid
• IUPAC Traditional name: (4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}morpholin-3-yl)acetic acid
• Synonyms: (4-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}morpholin-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.676928
• LogD (pH = 7.4): -0.51091164
• Log P: -0.47924536
• Molar Refractivity: 91.4881 cm^3
• Polarizability: 35.737328 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.7033358
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.14
• LOG S: -4.71
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5