N-cyclopentyl-1-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 549002
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2)O)OCC)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H31N5O3/c1-2-30-21-12-16(9-10-20(21)28)13-26-11-5-8-18(14-26)27-15-19(24-25-27)22(29)23-17-6-3-4-7-17/h9-10,12,15,17-18,28H,2-8,11,13-14H2,1H3,(H,23,29)
• InChIKey: YWIQDUBJLVYMJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopentyl-1-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopentyl-1-[1-(3-ethoxy-4-hydroxybenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.91361
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7594084
• LogD (pH = 7.4): 2.462927
• Log P: 2.939352
• Molar Refractivity: 126.3703 cm^3
• Polarizability: 43.924633 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.35
• LOG S: -4.95
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5