2-{1-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine

• ChemBase ID: 464580
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2Oc3c(C2)cccc3)CC1)C(N)(C)C
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C19H25N5O2/c1-19(2,20)17-12-24(22-21-17)14-7-9-23(10-8-14)18(25)16-11-13-5-3-4-6-15(13)26-16/h3-6,12,14,16H,7-11,20H2,1-2H3
• InChIKey: UABOIWUDEPSIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine
• IUPAC Traditional name: 2-{1-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-amine
• Synonyms: (1-{1-[1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}-1-methylethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.693592
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5673023
• LogD (pH = 7.4): -0.08754847
• Log P: 1.2514493
• Molar Refractivity: 109.2161 cm^3
• Polarizability: 38.06656 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.14
• LOG S: -2.98
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 3