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

• ChemBase ID: 643507
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C21H30N6O/c1-16-10-12-26(13-11-16)14-20-22-23-24-27(20)15-21(28)25(2)19-9-5-7-17-6-3-4-8-18(17)19/h3-4,6,8,16,19H,5,7,9-15H2,1-2H3
• InChIKey: UOYAUAMDDDNTFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3868985
• LogD (pH = 7.4): 2.2950416
• Log P: 2.336319
• Molar Refractivity: 122.5895 cm^3
• Polarizability: 41.96424 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.17
• LOG S: -2.39
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5