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

• ChemBase ID: 751555
• Molecular Formular: C20H31N7O
• Molecular Mass: 385.50644
• Monoisotopic Mass: 385.25900865
• SMILES: c1(n(nnn1)CCCC(=O)NC(c1ccncc1)CC)CN1CCC(CC1)C
• Canonical SMILES: CCC(c1ccncc1)NC(=O)CCCn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C20H31N7O/c1-3-18(17-6-10-21-11-7-17)22-20(28)5-4-12-27-19(23-24-25-27)15-26-13-8-16(2)9-14-26/h6-7,10-11,16,18H,3-5,8-9,12-15H2,1-2H3,(H,22,28)
• InChIKey: ZAESZFSSJRUDCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.956368
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.17315534
• LogD (pH = 7.4): 1.2443215
• Log P: 1.3709489
• Molar Refractivity: 121.7513 cm^3
• Polarizability: 41.87673 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.72
• LOG S: -3.01
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 8