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

• ChemBase ID: 397882
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: c1(nnn(c1)C1CCN(CC=C(C)C)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)CC=C(C)C)NC1CCCC1
• InChI: InChI=1S/C18H29N5O/c1-14(2)7-10-22-11-8-16(9-12-22)23-13-17(20-21-23)18(24)19-15-5-3-4-6-15/h7,13,15-16H,3-6,8-12H2,1-2H3,(H,19,24)
• InChIKey: SLHROERGVLFCRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8364725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79427344
• LogD (pH = 7.4): 0.91434795
• Log P: 2.2231507
• Molar Refractivity: 107.904 cm^3
• Polarizability: 36.475693 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: 1.96
• LOG S: -4.46
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5