N-(2-methoxyethyl)-1-{1-[3-(1H-pyrrol-1-yl)propanoyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 388410
• Molecular Formular: C21H34N4O3
• Molecular Mass: 390.51966
• Monoisotopic Mass: 390.26309097
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(C(=O)CCn2cccc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)CCn1cccc1
• InChI: InChI=1S/C21H34N4O3/c1-28-16-9-22-21(27)18-5-4-12-25(17-18)19-6-14-24(15-7-19)20(26)8-13-23-10-2-3-11-23/h2-3,10-11,18-19H,4-9,12-17H2,1H3,(H,22,27)
• InChIKey: ULMNOFPYTUYZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-{1-[3-(1H-pyrrol-1-yl)propanoyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-1-{1-[3-(pyrrol-1-yl)propanoyl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-(2-methoxyethyl)-1'-[3-(1H-pyrrol-1-yl)propanoyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -2.81
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 8

JChem

• H Donor: 1
• LogD (pH = 5.5): -3.1311922
• LogD (pH = 7.4): -1.85808
• Log P: 0.25779372
• Molar Refractivity: 109.5545 cm^3
• Polarizability: 42.529675 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.655609
• H Acceptors: 4