1-{2-[2-(3-methoxyphenyl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide

• ChemBase ID: 493376
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)CN2CCC(C(=O)N)CC2)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C20H29N3O3/c1-26-17-6-4-5-16(13-17)18-7-2-3-10-23(18)19(24)14-22-11-8-15(9-12-22)20(21)25/h4-6,13,15,18H,2-3,7-12,14H2,1H3,(H2,21,25)
• InChIKey: CBGIWFOZABTRAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(3-methoxyphenyl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{2-[2-(3-methoxyphenyl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• Synonyms: 1-{2-[2-(3-methoxyphenyl)-1-piperidinyl]-2-oxoethyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.054762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1038648
• LogD (pH = 7.4): 0.593595
• Log P: 1.0516654
• Molar Refractivity: 100.7804 cm^3
• Polarizability: 39.27175 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -3.15
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5