1-(1-ethylpiperidin-4-yl)-4-(1H-pyrazole-3-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 531050
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: N1(C(=O)c2n[nH]cc2)CC(C(=O)O)CN(C2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCN(CC(C1)C(=O)O)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C17H27N5O3/c1-2-20-7-4-14(5-8-20)21-9-10-22(12-13(11-21)17(24)25)16(23)15-3-6-18-19-15/h3,6,13-14H,2,4-5,7-12H2,1H3,(H,18,19)(H,24,25)
• InChIKey: ZBJPCVGLCUPMIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethylpiperidin-4-yl)-4-(1H-pyrazole-3-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(1-ethylpiperidin-4-yl)-4-(1H-pyrazole-3-carbonyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(1-ethylpiperidin-4-yl)-4-(1H-pyrazol-3-ylcarbonyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1301403
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.343723
• LogD (pH = 7.4): -3.0083754
• Log P: -2.9215465
• Molar Refractivity: 95.3359 cm^3
• Polarizability: 36.0765 Å^3
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.91
• LOG S: -2.28
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 4