3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 500971
• Molecular Formular: C16H28N6O2
• Molecular Mass: 336.43252
• Monoisotopic Mass: 336.22737417
• SMILES: n1c([nH]nc1CCC(=O)N1C[C@@H](CN2CCCC2)C[C@@H](C1)CO)N
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H28N6O2/c17-16-18-14(19-20-16)3-4-15(24)22-9-12(7-13(10-22)11-23)8-21-5-1-2-6-21/h12-13,23H,1-11H2,(H3,17,18,19,20)/t12-,13+/m1/s1
• InChIKey: NLQLZOUBZRNKKF-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• Synonyms: [(3S*,5R*)-1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.422199
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.0886183
• LogD (pH = 7.4): -2.7140827
• Log P: -1.8092918
• Molar Refractivity: 94.2393 cm^3
• Polarizability: 35.107956 Å^3
• Polar Surface Area: 111.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.12
• LOG S: -2.01
• Polar Surface Area: 111.37 Å^2
• Rotatable Bonds: 6