1-{5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}-1,4-diazepane

• ChemBase ID: 529571
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N2CCCNCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCNCCC1)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H28N6O/c27-20(25-12-5-17(6-13-25)16-26-11-2-8-23-26)18-3-4-19(22-15-18)24-10-1-7-21-9-14-24/h2-4,8,11,15,17,21H,1,5-7,9-10,12-14,16H2
• InChIKey: LOZUGOYADYGUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}-1,4-diazepane
• IUPAC Traditional name: 1-{5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}-1,4-diazepane
• Synonyms: 1-(5-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.205727
• LogD (pH = 7.4): -1.162584
• Log P: 0.9784419
• Molar Refractivity: 118.3782 cm^3
• Polarizability: 40.054188 Å^3
• Polar Surface Area: 66.29 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: 0.22
• LOG S: -3.38
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4