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

• ChemBase ID: 323023
• Molecular Formular: C22H34N6O2
• Molecular Mass: 414.54436
• Monoisotopic Mass: 414.27432436
• SMILES: c1(n(nnn1)CCCC(=O)N(CCC(c1ccccc1)O)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C22H34N6O2/c1-18-10-15-27(16-11-18)17-21-23-24-25-28(21)13-6-9-22(30)26(2)14-12-20(29)19-7-4-3-5-8-19/h3-5,7-8,18,20,29H,6,9-17H2,1-2H3
• InChIKey: VYHOAWNQWWOACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442662
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.1330754
• LogD (pH = 7.4): 1.1777928
• Log P: 1.3028249
• Molar Refractivity: 130.69 cm^3
• Polarizability: 45.234993 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.39
• LOG S: -3.1
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 10