N-cyclopropyl-1-{2-[1-(3-methylbenzoyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 519462
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(nnn(c1)CCC1N(C(=O)c2cc(ccc2)C)CCCC1)C(=O)NC1CC1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H27N5O2/c1-15-5-4-6-16(13-15)21(28)26-11-3-2-7-18(26)10-12-25-14-19(23-24-25)20(27)22-17-8-9-17/h4-6,13-14,17-18H,2-3,7-12H2,1H3,(H,22,27)
• InChIKey: SBKRBEMSTQHJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{2-[1-(3-methylbenzoyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{2-[1-(3-methylbenzoyl)piperidin-2-yl]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopropyl-1-{2-[1-(3-methylbenzoyl)-2-piperidinyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5291884
• LogD (pH = 7.4): 2.529175
• Log P: 2.5291889
• Molar Refractivity: 118.8123 cm^3
• Polarizability: 40.271595 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -5.68
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6