1-({cyclopropyl[(2-ethoxyphenyl)methyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase ID: 747156
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N(C(=O)CN1CCC(C(=O)N)CC1)(Cc1c(OCC)cccc1)C1CC1
• Canonical SMILES: CCOc1ccccc1CN(C(=O)CN1CCC(CC1)C(=O)N)C1CC1
• InChI: InChI=1S/C20H29N3O3/c1-2-26-18-6-4-3-5-16(18)13-23(17-7-8-17)19(24)14-22-11-9-15(10-12-22)20(21)25/h3-6,15,17H,2,7-14H2,1H3,(H2,21,25)
• InChIKey: NASDGLUJLWMTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({cyclopropyl[(2-ethoxyphenyl)methyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-({cyclopropyl[(2-ethoxyphenyl)methyl]carbamoyl}methyl)piperidine-4-carboxamide
• Synonyms: 1-{2-[cyclopropyl(2-ethoxybenzyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.028812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1626318
• LogD (pH = 7.4): 0.52547336
• Log P: 0.9639047
• Molar Refractivity: 100.928 cm^3
• Polarizability: 39.27227 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -2.56
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 8