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

• ChemBase ID: 321304
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C22H30N4O2/c1-18-15-23-8-7-21(18)25-10-4-11-26(13-12-25)22(27)19-5-2-9-24(16-19)17-20-6-3-14-28-20/h3,6-8,14-15,19H,2,4-5,9-13,16-17H2,1H3
• InChIKey: XBGBZSHRVNQEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9702561
• LogD (pH = 7.4): -0.17032541
• Log P: 1.9382653
• Molar Refractivity: 111.1334 cm^3
• Polarizability: 42.162346 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.14
• LOG S: -3.82
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4