N-(cyclopropylmethyl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 563766
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CC1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCC1CC1
• InChI: InChI=1S/C20H29N3O3/c1-13-14(2)18(26-3)7-6-16(13)12-23-9-8-21-20(25)17(23)10-19(24)22-11-15-4-5-15/h6-7,15,17H,4-5,8-12H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: SVYLPAHURQQEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(cyclopropylmethyl)-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.108187
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.545938
• LogD (pH = 7.4): 1.5739251
• Log P: 1.631269
• Molar Refractivity: 101.171 cm^3
• Polarizability: 39.12059 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.05
• LOG S: -2.72
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7