N-(oxolan-2-ylmethyl)-3-{1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 552054
• Molecular Formular: C23H36N2O5
• Molecular Mass: 420.54234
• Monoisotopic Mass: 420.26242226
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC(CC1)CCC(=O)NCC1CCCO1)OC
• InChI: InChI=1S/C23H36N2O5/c1-27-20-14-22(29-3)21(28-2)13-18(20)16-25-10-8-17(9-11-25)6-7-23(26)24-15-19-5-4-12-30-19/h13-14,17,19H,4-12,15-16H2,1-3H3,(H,24,26)
• InChIKey: RJHZMVVTMMFTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-3-{1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-3-{1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(tetrahydro-2-furanylmethyl)-3-[1-(2,4,5-trimethoxybenzyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.678656
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.55493516
• LogD (pH = 7.4): 1.2157396
• Log P: 1.983232
• Molar Refractivity: 116.5219 cm^3
• Polarizability: 45.641163 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.41
• LOG S: -3.19
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 7