2-(1-{1-[(1-benzyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase ID: 417912
• Molecular Formular: C21H29N7
• Molecular Mass: 379.50186
• Monoisotopic Mass: 379.24844396
• SMILES: c1(nnn(c1)C1CCN(Cc2n(cnc2)Cc2ccccc2)CC1)C(N)(C)C
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)Cc1cncn1Cc1ccccc1)(N)C
• InChI: InChI=1S/C21H29N7/c1-21(2,22)20-15-28(25-24-20)18-8-10-26(11-9-18)14-19-12-23-16-27(19)13-17-6-4-3-5-7-17/h3-7,12,15-16,18H,8-11,13-14,22H2,1-2H3
• InChIKey: SLMQUMQRSXGILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{1-[(1-benzyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC Traditional name: 2-(1-{1-[(3-benzylimidazol-4-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-amine
• Synonyms: 2-(1-{1-[(1-benzyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.143797
• LogD (pH = 7.4): -0.10034423
• Log P: 1.72996
• Molar Refractivity: 122.8821 cm^3
• Polarizability: 42.836506 Å^3
• Polar Surface Area: 77.79 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: 0.59
• LOG S: -1.46
• Polar Surface Area: 77.79 Å^2
• Rotatable Bonds: 6