1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 445808
• Molecular Formular: C21H26ClN5O3
• Molecular Mass: 431.91584
• Monoisotopic Mass: 431.1724174
• SMILES: c1(nnn(c1)C1CN(Cc2c(cc3c(c2)OCO3)Cl)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1cc2OCOc2cc1Cl)NC1CCCC1
• InChI: InChI=1S/C21H26ClN5O3/c22-17-9-20-19(29-13-30-20)8-14(17)10-26-7-3-6-16(11-26)27-12-18(24-25-27)21(28)23-15-4-1-2-5-15/h8-9,12,15-16H,1-7,10-11,13H2,(H,23,28)
• InChIKey: FADXFKGAZLADIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-N-cyclopentyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834019
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.838584
• LogD (pH = 7.4): 3.146907
• Log P: 3.2710588
• Molar Refractivity: 123.7493 cm^3
• Polarizability: 43.34552 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.98
• LOG S: -4.51
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5