1-[1-(propan-2-yl)piperidine-4-carbonyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 313900
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: C(=O)(N1CCC(c2nnc[nH]2)CC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc[nH]1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C16H27N5O/c1-12(2)20-7-5-14(6-8-20)16(22)21-9-3-13(4-10-21)15-17-11-18-19-15/h11-14H,3-10H2,1-2H3,(H,17,18,19)
• InChIKey: VWCZMFLYIFHQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(propan-2-yl)piperidine-4-carbonyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-(1-isopropylpiperidine-4-carbonyl)-4-(4H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-isopropyl-4-{[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.995794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.344613
• LogD (pH = 7.4): -1.9367322
• Log P: -0.399952
• Molar Refractivity: 88.5609 cm^3
• Polarizability: 33.327698 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.06
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3