4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-methoxyphenyl)piperidine-1-carboxamide

• ChemBase ID: 616225
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCN(C)C)CC1)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C20H29N5O2/c1-23(2)14-15-24-13-10-21-19(24)16-8-11-25(12-9-16)20(26)22-17-6-4-5-7-18(17)27-3/h4-7,10,13,16H,8-9,11-12,14-15H2,1-3H3,(H,22,26)
• InChIKey: OWBYBSLCFRNBJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-methoxyphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}-N-(2-methoxyphenyl)piperidine-1-carboxamide
• Synonyms: 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-methoxyphenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8854265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8124225
• LogD (pH = 7.4): 0.1525029
• Log P: 1.683709
• Molar Refractivity: 107.9618 cm^3
• Polarizability: 40.72048 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -2.85
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6