N-cyclopentyl-1-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 402657
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cc(ccc2)C)CC1)C(=O)NC1CCCC1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H27N5O2/c1-15-5-4-6-16(13-15)21(28)25-11-9-18(10-12-25)26-14-19(23-24-26)20(27)22-17-7-2-3-8-17/h4-6,13-14,17-18H,2-3,7-12H2,1H3,(H,22,27)
• InChIKey: RLKUTNCELQBUGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.836162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4563944
• LogD (pH = 7.4): 2.4563808
• Log P: 2.456395
• Molar Refractivity: 118.7687 cm^3
• Polarizability: 40.271477 Å^3
• Polar Surface Area: 80.12 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: 1.16
• LOG S: -6.08
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4