1-(cyclopropylmethyl)-4-[3-(piperidine-1-carbonyl)pyridin-2-yl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 571235
• Molecular Formular: C23H36N4O
• Molecular Mass: 384.55814
• Monoisotopic Mass: 384.28891179
• SMILES: c1(c(N2CC(N(CC3CC3)CCC2)C(C)C)nccc1)C(=O)N1CCCCC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)c1ncccc1C(=O)N1CCCCC1)C
• InChI: InChI=1S/C23H36N4O/c1-18(2)21-17-27(15-7-14-26(21)16-19-9-10-19)22-20(8-6-11-24-22)23(28)25-12-4-3-5-13-25/h6,8,11,18-19,21H,3-5,7,9-10,12-17H2,1-2H3
• InChIKey: FGCVHOUWYQVKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-[3-(piperidine-1-carbonyl)pyridin-2-yl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-2-isopropyl-4-[3-(piperidine-1-carbonyl)pyridin-2-yl]-1,4-diazepane
• Synonyms: 1-(cyclopropylmethyl)-2-isopropyl-4-[3-(piperidin-1-ylcarbonyl)pyridin-2-yl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1361302
• LogD (pH = 7.4): 1.1169735
• Log P: 3.5981603
• Molar Refractivity: 115.9289 cm^3
• Polarizability: 44.051968 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.82
• LOG S: -4.41
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5