4-{3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propanamido}benzamide

• ChemBase ID: 676688
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(c2c(cncc2)C)CCN(CCC(=O)Nc2ccc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H27N5O2/c1-16-15-23-9-7-19(16)26-11-2-10-25(13-14-26)12-8-20(27)24-18-5-3-17(4-6-18)21(22)28/h3-7,9,15H,2,8,10-14H2,1H3,(H2,22,28)(H,24,27)
• InChIKey: JIEZXZLAONTQHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propanamido}benzamide
• IUPAC Traditional name: 4-{3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propanamido}benzamide
• Synonyms: 4-({3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propanoyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5128355
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4543989
• LogD (pH = 7.4): -0.6358003
• Log P: 1.2840562
• Molar Refractivity: 112.4261 cm^3
• Polarizability: 41.48419 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -3.38
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 6