4-({2-[(methylcarbamoyl)methyl]-3-oxopiperazin-1-yl}methyl)-N-(pyridin-3-yl)benzamide

• ChemBase ID: 386619
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1ccc(C(=O)Nc2cnccc2)cc1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C20H23N5O3/c1-21-18(26)11-17-20(28)23-9-10-25(17)13-14-4-6-15(7-5-14)19(27)24-16-3-2-8-22-12-16/h2-8,12,17H,9-11,13H2,1H3,(H,21,26)(H,23,28)(H,24,27)
• InChIKey: BTYYVJZLQHEJPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[(methylcarbamoyl)methyl]-3-oxopiperazin-1-yl}methyl)-N-(pyridin-3-yl)benzamide
• IUPAC Traditional name: 4-({2-[(methylcarbamoyl)methyl]-3-oxopiperazin-1-yl}methyl)-N-(pyridin-3-yl)benzamide
• Synonyms: 4-({2-[2-(methylamino)-2-oxoethyl]-3-oxopiperazin-1-yl}methyl)-N-pyridin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.414512
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.99553233
• LogD (pH = 7.4): -0.17460029
• Log P: -0.14426744
• Molar Refractivity: 106.06 cm^3
• Polarizability: 39.99918 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.74
• LOG S: -2.61
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 6