1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 372004
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H27N5O2/c26-19(17-5-1-9-23(15-17)16-18-6-2-14-27-18)24-10-4-11-25(13-12-24)20-21-7-3-8-22-20/h2-3,6-8,14,17H,1,4-5,9-13,15-16H2
• InChIKey: LEXSUCUGSFYIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-4-(2-pyrimidinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Polarizability: 39.52194 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5284467
• LogD (pH = 7.4): 0.2134411
• Log P: 1.397792
• Molar Refractivity: 104.8594 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 2.04
• LOG S: -3.64