5-[4-(piperidine-1-sulfonyl)-1,4-diazepane-1-carbonyl]pyridin-2-amine

• ChemBase ID: 605413
• Molecular Formular: C16H25N5O3S
• Molecular Mass: 367.4664
• Monoisotopic Mass: 367.16781069
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2cnc(cc2)N)CCC1)N1CCCCC1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCCN(CC1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C16H25N5O3S/c17-15-6-5-14(13-18-15)16(22)19-7-4-10-21(12-11-19)25(23,24)20-8-2-1-3-9-20/h5-6,13H,1-4,7-12H2,(H2,17,18)
• InChIKey: CRNRWMSVDPWMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(piperidine-1-sulfonyl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: 5-[4-(piperidine-1-sulfonyl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• Synonyms: 5-{[4-(piperidin-1-ylsulfonyl)-1,4-diazepan-1-yl]carbonyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.89498055
• LogD (pH = 7.4): -0.71316683
• Log P: -0.7102263
• Molar Refractivity: 97.2846 cm^3
• Polarizability: 37.26332 Å^3
• Polar Surface Area: 99.84 Å^2
• Rotatable Bonds: 1

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.03
• LOG S: -2.31
• Polar Surface Area: 99.84 Å^2
• Rotatable Bonds: 1