1-{4-[4-(1-hydroxycyclopentyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(1-methylpiperidin-4-yl)propan-1-one

• ChemBase ID: 858100
• Molecular Formular: C21H35N5O2
• Molecular Mass: 389.5349
• Monoisotopic Mass: 389.27907539
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCC2CCN(CC2)C)CC1)C1(O)CCCC1
• Canonical SMILES: CN1CCC(CC1)CCC(=O)N1CCC(CC1)n1nnc(c1)C1(O)CCCC1
• InChI: InChI=1S/C21H35N5O2/c1-24-12-6-17(7-13-24)4-5-20(27)25-14-8-18(9-15-25)26-16-19(22-23-26)21(28)10-2-3-11-21/h16-18,28H,2-15H2,1H3
• InChIKey: HMHUKYJNUQADTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(1-hydroxycyclopentyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(1-methylpiperidin-4-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[4-(1-hydroxycyclopentyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(1-methylpiperidin-4-yl)propan-1-one
• Synonyms: 1-(1-{1-[3-(1-methylpiperidin-4-yl)propanoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)cyclopentanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.222285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.079166
• LogD (pH = 7.4): -0.75049275
• Log P: 1.2906976
• Molar Refractivity: 120.6898 cm^3
• Polarizability: 42.42269 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.24
• LOG S: -3.14
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5