2-(pyrrolidin-1-ylmethyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 511158
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: C(=O)(N1C(CN2CCCC2)CCCC1)Nc1cc(n2nnnc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1CN1CCCC1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H25N7O/c26-18(20-15-6-5-8-16(12-15)25-14-19-21-22-25)24-11-2-1-7-17(24)13-23-9-3-4-10-23/h5-6,8,12,14,17H,1-4,7,9-11,13H2,(H,20,26)
• InChIKey: XMYJQQNMLKYCTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-ylmethyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 2-(pyrrolidin-1-ylmethyl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-1-carboxamide
• Synonyms: 2-(pyrrolidin-1-ylmethyl)-N-[3-(1H-tetrazol-1-yl)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.124586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5476615
• LogD (pH = 7.4): 5.3989486E-4
• Log P: 1.6967623
• Molar Refractivity: 103.6983 cm^3
• Polarizability: 38.321194 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -2.83
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4