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

• ChemBase ID: 483564
• Molecular Formular: C21H32N6O2
• Molecular Mass: 400.51778
• Monoisotopic Mass: 400.25867429
• SMILES: c1(n(nnn1)CCCC(=O)NCCc1c(OC)cccc1)CN1CCC(CC1)C
• Canonical SMILES: COc1ccccc1CCNC(=O)CCCn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C21H32N6O2/c1-17-10-14-26(15-11-17)16-20-23-24-25-27(20)13-5-8-21(28)22-12-9-18-6-3-4-7-19(18)29-2/h3-4,6-7,17H,5,8-16H2,1-2H3,(H,22,28)
• InChIKey: GRNITFWWTFKJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.337778
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.34461376
• LogD (pH = 7.4): 1.6554819
• Log P: 1.7805139
• Molar Refractivity: 126.1836 cm^3
• Polarizability: 43.455223 Å^3
• Polar Surface Area: 85.17 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: 2.43
• LOG S: -3.47
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 9