N-cyclopropyl-1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 619206
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(nnn(c1)C1CCN(Cc2cc3c(cc2)cccc3)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccc2c(c1)cccc2)NC1CC1
• InChI: InChI=1S/C22H25N5O/c28-22(23-19-7-8-19)21-15-27(25-24-21)20-9-11-26(12-10-20)14-16-5-6-17-3-1-2-4-18(17)13-16/h1-6,13,15,19-20H,7-12,14H2,(H,23,28)
• InChIKey: GLGPEGRJSBQUSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopropyl-1-[1-(2-naphthylmethyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.836543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4055127
• LogD (pH = 7.4): 1.2670661
• Log P: 2.6867173
• Molar Refractivity: 120.6466 cm^3
• Polarizability: 42.766705 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.68
• LOG S: -5.05
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5