N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase ID: 352994
• Molecular Formular: C25H39N3O2
• Molecular Mass: 413.59606
• Monoisotopic Mass: 413.3042275
• SMILES: c12c(OC(CN(C1)CCC(=O)NCC1CCN(CC1)C1CCCC1)C)ccc(c2)C
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cc(C)cc2)NCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H39N3O2/c1-19-7-8-24-22(15-19)18-27(17-20(2)30-24)12-11-25(29)26-16-21-9-13-28(14-10-21)23-5-3-4-6-23/h7-8,15,20-21,23H,3-6,9-14,16-18H2,1-2H3,(H,26,29)
• InChIKey: KLDQRNZVWFVSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC Traditional name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• Synonyms: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.005772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7916098
• LogD (pH = 7.4): -0.19237977
• Log P: 3.489281
• Molar Refractivity: 122.7401 cm^3
• Polarizability: 47.99664 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.17
• LOG S: -4.88
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6