N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 361881
• Molecular Formular: C23H31N3O2S
• Molecular Mass: 413.57614
• Monoisotopic Mass: 413.21369825
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)ncsc1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)c1cscn1)CC1CCCO1
• InChI: InChI=1S/C23H31N3O2S/c1-18-5-2-3-6-20(18)14-25-10-8-19(9-11-25)13-26(15-21-7-4-12-28-21)23(27)22-16-29-17-24-22/h2-3,5-6,16-17,19,21H,4,7-15H2,1H3
• InChIKey: DDWMOHLMMCSFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.16731735
• LogD (pH = 7.4): 1.6515712
• Log P: 3.4597719
• Molar Refractivity: 117.9438 cm^3
• Polarizability: 45.166782 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -3.16
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7