4-{4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase ID: 619539
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc(ncc2)N)CC1)C1CCCCC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCC(CC1)Cn1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C20H28N6O/c21-19-12-17(6-9-22-19)20(27)25-10-7-15(8-11-25)13-26-14-18(23-24-26)16-4-2-1-3-5-16/h6,9,12,14-16H,1-5,7-8,10-11,13H2,(H2,21,22)
• InChIKey: VPPQNAIAPNLAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC Traditional name: 4-{4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyridin-2-amine
• Synonyms: 4-({4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}carbonyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.259784
• LogD (pH = 7.4): 2.3796544
• Log P: 2.3814373
• Molar Refractivity: 117.1799 cm^3
• Polarizability: 39.425247 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -3.25
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4