1-(cyclopropylmethyl)-2-(propan-2-yl)-4-[1-(pyridine-3-carbonyl)piperidin-4-yl]-1,4-diazepane

• ChemBase ID: 424767
• Molecular Formular: C23H36N4O
• Molecular Mass: 384.55814
• Monoisotopic Mass: 384.28891179
• SMILES: N1(C(CN(C2CCN(C(=O)c3cnccc3)CC2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C1CCN(CC1)C(=O)c1cccnc1)C
• InChI: InChI=1S/C23H36N4O/c1-18(2)22-17-26(11-4-12-27(22)16-19-6-7-19)21-8-13-25(14-9-21)23(28)20-5-3-10-24-15-20/h3,5,10,15,18-19,21-22H,4,6-9,11-14,16-17H2,1-2H3
• InChIKey: JSOLLLFVIVBXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4151895
• LogD (pH = 7.4): -1.0841017
• Log P: 2.0720987
• Molar Refractivity: 114.4959 cm^3
• Polarizability: 44.442482 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: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -3.71
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5