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

• ChemBase ID: 763417
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C20H29N7O/c1-16-4-10-25(11-5-16)14-19-22-23-24-27(19)15-20(28)26-12-6-18(7-13-26)17-2-8-21-9-3-17/h2-3,8-9,16,18H,4-7,10-15H2,1H3
• InChIKey: YXYJYHHNWDYWDE-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-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-[4-(pyridin-4-yl)piperidin-1-yl]ethanone
• Synonyms: 4-[1-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)-4-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.3879923
• LogD (pH = 7.4): 0.63357633
• Log P: 0.67656976
• Molar Refractivity: 120.4238 cm^3
• Polarizability: 41.1547 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.32
• LOG S: -1.83
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5