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

• ChemBase ID: 535950
• Molecular Formular: C17H26N6O2S
• Molecular Mass: 378.49234
• Monoisotopic Mass: 378.1837951
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)Cn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C17H26N6O2S/c1-13-5-7-22(8-6-13)11-16-19-20-21-23(16)12-17(24)18-10-14(25-2)15-4-3-9-26-15/h3-4,9,13-14H,5-8,10-12H2,1-2H3,(H,18,24)
• InChIKey: KSMCPVBCBYABOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.817336
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.10009641
• LogD (pH = 7.4): 1.0082449
• Log P: 1.049523
• Molar Refractivity: 113.1146 cm^3
• Polarizability: 38.495045 Å^3
• Polar Surface Area: 85.17 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: 1.75
• LOG S: -2.73
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7