N-(3-methylphenyl)-3-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase ID: 443314
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: n1nn(cn1)CCC(=O)N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C19H26N6O2/c1-15-3-2-4-17(13-15)21-18(26)6-5-16-7-10-24(11-8-16)19(27)9-12-25-14-20-22-23-25/h2-4,13-14,16H,5-12H2,1H3,(H,21,26)
• InChIKey: CBAVHYRRICJKIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-3-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(3-methylphenyl)-3-{1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-methylphenyl)-3-{1-[3-(1H-tetrazol-1-yl)propanoyl]piperidin-4-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3621212
• LogD (pH = 7.4): 1.3621212
• Log P: 1.3621213
• Molar Refractivity: 116.8107 cm^3
• Polarizability: 38.714596 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -3.19
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7