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

• ChemBase ID: 544316
• Molecular Formular: C20H30N6O2
• Molecular Mass: 386.4912
• Monoisotopic Mass: 386.24302423
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C20H30N6O2/c1-16-8-12-25(13-9-16)14-19-21-22-23-26(19)15-20(28)24(2)11-10-18(27)17-6-4-3-5-7-17/h3-7,16,18,27H,8-15H2,1-2H3
• InChIKey: ZKUZEZSUEWDGSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442661
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.17226985
• LogD (pH = 7.4): 0.73587334
• Log P: 0.77715087
• Molar Refractivity: 121.2356 cm^3
• Polarizability: 41.55729 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.12
• LOG S: -2.45
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 8