[(4-cyclopropyl-5-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase ID: 363813
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(COC)CCC2)CC1)CN(C)C)C1CC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C20H33N5O2/c1-23(2)13-17-21-22-18(25(17)16-5-6-16)15-7-11-24(12-8-15)19(26)20(14-27-3)9-4-10-20/h15-16H,4-14H2,1-3H3
• InChIKey: SGVQARVCIFWBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-cyclopropyl-5-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC Traditional name: [(4-cyclopropyl-5-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• Synonyms: 1-[4-cyclopropyl-5-(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.45214537
• LogD (pH = 7.4): 0.52724206
• Log P: 0.57744735
• Molar Refractivity: 106.6719 cm^3
• Polarizability: 40.582573 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.18
• LOG S: -3.4
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7