5-(4-acetyl-1,4-diazepane-1-carbonyl)-1-[(4-chlorophenyl)methyl]piperidin-2-one

• ChemBase ID: 436674
• Molecular Formular: C20H26ClN3O3
• Molecular Mass: 391.89174
• Monoisotopic Mass: 391.16626939
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(C(=O)C)CCC2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C20H26ClN3O3/c1-15(25)22-9-2-10-23(12-11-22)20(27)17-5-8-19(26)24(14-17)13-16-3-6-18(21)7-4-16/h3-4,6-7,17H,2,5,8-14H2,1H3
• InChIKey: VCAOCPALGSMHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-acetyl-1,4-diazepane-1-carbonyl)-1-[(4-chlorophenyl)methyl]piperidin-2-one
• IUPAC Traditional name: 5-(4-acetyl-1,4-diazepane-1-carbonyl)-1-[(4-chlorophenyl)methyl]piperidin-2-one
• Synonyms: 5-[(4-acetyl-1,4-diazepan-1-yl)carbonyl]-1-(4-chlorobenzyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5701877
• LogD (pH = 7.4): 0.57018834
• Log P: 0.57018834
• Molar Refractivity: 104.0612 cm^3
• Polarizability: 40.18225 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.75
• LOG S: -1.03
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3