N-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-4-(piperidin-1-yl)piperidine-1-carboxamide

• ChemBase ID: 624459
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N2CCC(N3CCCCC3)CC2)c(cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCCC1)Nc1cc(ccc1C)c1nnn(n1)C
• InChI: InChI=1S/C20H29N7O/c1-15-6-7-16(19-22-24-25(2)23-19)14-18(15)21-20(28)27-12-8-17(9-13-27)26-10-4-3-5-11-26/h6-7,14,17H,3-5,8-13H2,1-2H3,(H,21,28)
• InChIKey: ICQZTADTZIYMKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-4-(piperidin-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-methyl-5-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-4-(piperidin-1-yl)piperidine-1-carboxamide
• Synonyms: N-[2-methyl-5-(2-methyl-2H-tetrazol-5-yl)phenyl]-1,4'-bipiperidine-1'-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.255867
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45951504
• LogD (pH = 7.4): 0.8758315
• Log P: 3.0482802
• Molar Refractivity: 134.6036 cm^3
• Polarizability: 41.844143 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -4.13
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3