N-benzyl-N-methyl-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-amine

• ChemBase ID: 536037
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1ccc(cc1)Cn1cnnn1)Cc1ccccc1
• InChI: InChI=1S/C22H26N6O/c1-26(14-18-6-3-2-4-7-18)21-8-5-13-27(16-21)22(29)20-11-9-19(10-12-20)15-28-17-23-24-25-28/h2-4,6-7,9-12,17,21H,5,8,13-16H2,1H3
• InChIKey: HZDXGYYVDQSDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-benzyl-N-methyl-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-amine
• Synonyms: N-benzyl-N-methyl-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.47051352
• LogD (pH = 7.4): 1.2217815
• Log P: 2.5838594
• Molar Refractivity: 126.8619 cm^3
• Polarizability: 42.856026 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.98
• LOG S: -2.26
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6