N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 631064
• Molecular Formular: C16H28N6O
• Molecular Mass: 320.43312
• Monoisotopic Mass: 320.23245955
• SMILES: n1nn(cn1)CCC(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CC1CCCCC1)CCn1cnnn1
• InChI: InChI=1S/C16H28N6O/c23-16(8-10-22-13-17-19-20-22)18-15-7-4-9-21(12-15)11-14-5-2-1-3-6-14/h13-15H,1-12H2,(H,18,23)
• InChIKey: CISCZTNZQDPNOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-[1-(cyclohexylmethyl)-3-piperidinyl]-3-(1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.525935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.250006
• LogD (pH = 7.4): -0.83635783
• Log P: 1.0829335
• Molar Refractivity: 102.0128 cm^3
• Polarizability: 34.311317 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.68
• LOG S: -2.23
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6