2-(1-{1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase ID: 665399
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2ccc(n3cncc3)cc2)CC1)C(N)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)N1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C20H25N7O/c1-20(2,21)18-13-27(24-23-18)17-7-10-25(11-8-17)19(28)15-3-5-16(6-4-15)26-12-9-22-14-26/h3-6,9,12-14,17H,7-8,10-11,21H2,1-2H3
• InChIKey: UJVWLRKODHXJTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC Traditional name: 2-(1-{1-[4-(imidazol-1-yl)benzoyl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-amine
• Synonyms: 2-(1-{1-[4-(1H-imidazol-1-yl)benzoyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.19405
• LogD (pH = 7.4): -0.2715067
• Log P: 1.1000398
• Molar Refractivity: 128.818 cm^3
• Polarizability: 41.297565 Å^3
• Polar Surface Area: 94.86 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: -0.58
• LOG S: -2.78
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 4