N-(5-chloro-2-methoxyphenyl)-4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase ID: 530367
• Molecular Formular: C18H22ClN5O2
• Molecular Mass: 375.85258
• Monoisotopic Mass: 375.14620265
• SMILES: n1n(cc(n1)C1CC1)C1CCN(C(=O)Nc2cc(ccc2OC)Cl)CC1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(CC1)n1nnc(c1)C1CC1)Cl
• InChI: InChI=1S/C18H22ClN5O2/c1-26-17-5-4-13(19)10-15(17)20-18(25)23-8-6-14(7-9-23)24-11-16(21-22-24)12-2-3-12/h4-5,10-12,14H,2-3,6-9H2,1H3,(H,20,25)
• InChIKey: YUWUFODKLQCHHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.704249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5391653
• LogD (pH = 7.4): 2.5391488
• Log P: 2.5391693
• Molar Refractivity: 111.4312 cm^3
• Polarizability: 37.667393 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.44
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4