1-(3-cyclopentylpropanoyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase ID: 825121
• Molecular Formular: C20H35N3O2
• Molecular Mass: 349.5108
• Monoisotopic Mass: 349.27292738
• SMILES: N1(C(=O)CCN(C(=O)CCC2CCCC2)CC1)CCN1CCCCC1
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)CCN1CCCCC1)CCC1CCCC1
• InChI: InChI=1S/C20H35N3O2/c24-19(9-8-18-6-2-3-7-18)22-13-10-20(25)23(17-16-22)15-14-21-11-4-1-5-12-21/h18H,1-17H2
• InChIKey: XIMCCVNLIRNDMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyclopentylpropanoyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(3-cyclopentylpropanoyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• Synonyms: 1-(3-cyclopentylpropanoyl)-4-[2-(1-piperidinyl)ethyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0683969
• LogD (pH = 7.4): 0.68944937
• Log P: 1.7720587
• Molar Refractivity: 100.6283 cm^3
• Polarizability: 39.32225 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.18
• LOG S: -1.03
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6