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

• ChemBase ID: 766969
• Molecular Formular: C22H34N6O2
• Molecular Mass: 414.54436
• Monoisotopic Mass: 414.27432436
• SMILES: c1(n(nnn1)CCCC(=O)N(C(c1cc(OC)ccc1)C)C)CN1CCC(CC1)C
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)CCCn1nnnc1CN1CCC(CC1)C)C)C
• InChI: InChI=1S/C22H34N6O2/c1-17-10-13-27(14-11-17)16-21-23-24-25-28(21)12-6-9-22(29)26(3)18(2)19-7-5-8-20(15-19)30-4/h5,7-8,15,17-18H,6,9-14,16H2,1-4H3
• InChIKey: NGCWJOGPMHRMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6962036
• LogD (pH = 7.4): 2.0070717
• Log P: 2.1321037
• Molar Refractivity: 130.7441 cm^3
• Polarizability: 45.291794 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.73
• LOG S: -2.36
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 8