N-(propan-2-yl)-1-(2-{1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 490055
• Molecular Formular: C23H35N5O4
• Molecular Mass: 445.5551
• Monoisotopic Mass: 445.26890463
• SMILES: c1(nnn(c1)CCC1N(Cc2c(cc(c(c2)OC)OC)OC)CCCC1)C(=O)NC(C)C
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCCCC1CCn1nnc(c1)C(=O)NC(C)C)OC
• InChI: InChI=1S/C23H35N5O4/c1-16(2)24-23(29)19-15-28(26-25-19)11-9-18-8-6-7-10-27(18)14-17-12-21(31-4)22(32-5)13-20(17)30-3/h12-13,15-16,18H,6-11,14H2,1-5H3,(H,24,29)
• InChIKey: OTJLIYQDVVVOQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1-(2-{1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-(2-{1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-{2-[1-(2,4,5-trimethoxybenzyl)-2-piperidinyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850314
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.10298544
• LogD (pH = 7.4): 1.6705458
• Log P: 2.4939766
• Molar Refractivity: 134.7878 cm^3
• Polarizability: 47.249985 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.59
• LOG S: -3.82
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 6