2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 496561
• Molecular Formular: C21H29N7O2
• Molecular Mass: 411.50066
• Monoisotopic Mass: 411.2382732
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C21H29N7O2/c1-16-7-11-26(12-8-16)14-19-23-24-25-28(19)15-20(29)27-10-4-5-17(13-27)21(30)18-6-2-3-9-22-18/h2-3,6,9,16-17H,4-5,7-8,10-15H2,1H3
• InChIKey: WEBRPRJWHWKVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethanone
• Synonyms: [1-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)-3-piperidinyl](2-pyridinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.282602
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.3623482
• LogD (pH = 7.4): 0.76592505
• Log P: 0.77448803
• Molar Refractivity: 125.3112 cm^3
• Polarizability: 43.077564 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.04
• LOG S: -1.46
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6