N-(1-benzylpiperidin-3-yl)-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase ID: 395290
• Molecular Formular: C21H31N7O2
• Molecular Mass: 413.51654
• Monoisotopic Mass: 413.25392327
• SMILES: c1(n(nnn1)CCC(=O)NC1CN(Cc2ccccc2)CCC1)CN1CCOCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H31N7O2/c29-21(8-10-28-20(23-24-25-28)17-26-11-13-30-14-12-26)22-19-7-4-9-27(16-19)15-18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-17H2,(H,22,29)
• InChIKey: UTYKYJXCCAEHEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-3-yl)-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC Traditional name: N-(1-benzylpiperidin-3-yl)-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• Synonyms: N-(1-benzyl-3-piperidinyl)-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.436902
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.2096226
• LogD (pH = 7.4): -0.38456735
• Log P: 0.48918614
• Molar Refractivity: 127.8246 cm^3
• Polarizability: 44.27487 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.35
• LOG S: -1.01
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 8