N-(3-chlorophenyl)-3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase ID: 732789
• Molecular Formular: C19H23ClN4O
• Molecular Mass: 358.86512
• Monoisotopic Mass: 358.15603906
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Nc2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)NC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H23ClN4O/c20-16-4-1-5-17(11-16)22-19(25)24-9-2-3-15(13-24)18-21-8-10-23(18)12-14-6-7-14/h1,4-5,8,10-11,14-15H,2-3,6-7,9,12-13H2,(H,22,25)
• InChIKey: PZNFVZNZJTVOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-chlorophenyl)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• Synonyms: N-(3-chlorophenyl)-3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.093306
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.696635
• LogD (pH = 7.4): 3.3344817
• Log P: 3.363265
• Molar Refractivity: 100.0723 cm^3
• Polarizability: 37.82042 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.02
• LOG S: -4.4
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4