1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase ID: 672869
• Molecular Formular: C18H22ClFN4O
• Molecular Mass: 364.8448832
• Monoisotopic Mass: 364.14661724
• SMILES: n1n(cc(n1)C1CC1)C1CCN(Cc2c(c(ccc2F)OC)Cl)CC1
• Canonical SMILES: COc1ccc(c(c1Cl)CN1CCC(CC1)n1nnc(c1)C1CC1)F
• InChI: InChI=1S/C18H22ClFN4O/c1-25-17-5-4-15(20)14(18(17)19)10-23-8-6-13(7-9-23)24-11-16(21-22-24)12-2-3-12/h4-5,11-13H,2-3,6-10H2,1H3
• InChIKey: NVUHBUYNYBTDKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 1-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidine
• Synonyms: 1-(2-chloro-6-fluoro-3-methoxybenzyl)-4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8438865
• LogD (pH = 7.4): 3.148809
• Log P: 3.271751
• Molar Refractivity: 106.8572 cm^3
• Polarizability: 36.460686 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -3.21
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5