1-[1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 478087
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: c1(nnn(c1)C1CCNCC1)C(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCNCC1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H27N7O/c27-19(18-15-26(23-22-18)17-4-7-20-8-5-17)25-10-2-9-24(11-12-25)14-16-3-1-6-21-13-16/h1,3,6,13,15,17,20H,2,4-5,7-12,14H2
• InChIKey: GLSBAUVFYVUXFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[1-(piperidin-4-yl)-1,2,3-triazole-4-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-{[1-(4-piperidinyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(3-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -5.05766
• LogD (pH = 7.4): -3.0194693
• Log P: -0.23828901
• Molar Refractivity: 115.3458 cm^3
• Polarizability: 39.578014 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.69
• LOG S: -0.46
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4