2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 420125
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C20H29N7O/c28-20(26-13-7-18(8-14-26)17-5-9-21-10-6-17)16-27-19(22-23-24-27)15-25-11-3-1-2-4-12-25/h5-6,9-10,18H,1-4,7-8,11-16H2
• InChIKey: LNNGEXAGVNZHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[4-(pyridin-4-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(1-{2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethyl}-1H-tetrazol-5-yl)methyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.4943753
• LogD (pH = 7.4): 0.7553648
• Log P: 0.8341193
• Molar Refractivity: 120.4762 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: 1.36
• LOG S: -1.6
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5