1-methyl-4-(4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)-1,4-diazepane

• ChemBase ID: 461748
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CCN(CCC2)C)cc1)c1cnccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C24H30N4O3/c1-26-12-3-13-27(17-16-26)23(29)19-5-7-21(8-6-19)31-22-9-14-28(15-10-22)24(30)20-4-2-11-25-18-20/h2,4-8,11,18,22H,3,9-10,12-17H2,1H3
• InChIKey: ZZBHSYWCJRZIPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)-1,4-diazepane
• IUPAC Traditional name: 1-methyl-4-(4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)-1,4-diazepane
• Synonyms: 1-methyl-4-(4-{[1-(3-pyridinylcarbonyl)-4-piperidinyl]oxy}benzoyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4417591
• LogD (pH = 7.4): 0.30899313
• Log P: 0.9108488
• Molar Refractivity: 120.5444 cm^3
• Polarizability: 45.695683 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.73
• LOG S: -2.5
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4