N-[2-methyl-2-(morpholin-4-yl)propyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase ID: 342580
• Molecular Formular: C20H37N7O2
• Molecular Mass: 407.55348
• Monoisotopic Mass: 407.30087346
• SMILES: c1(n(nnn1)CCCC(=O)NCC(N1CCOCC1)(C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H37N7O2/c1-17-6-9-25(10-7-17)15-18-22-23-24-27(18)8-4-5-19(28)21-16-20(2,3)26-11-13-29-14-12-26/h17H,4-16H2,1-3H3,(H,21,28)
• InChIKey: SQQZOKNAOBBIFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-2-(morpholin-4-yl)propyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC Traditional name: N-[2-methyl-2-(morpholin-4-yl)propyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• Synonyms: N-[2-methyl-2-(4-morpholinyl)propyl]-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.466103
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.3237696
• LogD (pH = 7.4): 0.20177326
• Log P: 0.42234662
• Molar Refractivity: 126.5034 cm^3
• Polarizability: 43.89826 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.73
• LOG S: -1.08
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 9