N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}cyclobutanecarboxamide

• ChemBase ID: 512016
• Molecular Formular: C21H39N3O2
• Molecular Mass: 365.55326
• Monoisotopic Mass: 365.3042275
• SMILES: N(C(=O)C1CCC1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)C1CCC1)CC1CCCN1CC
• InChI: InChI=1S/C21H39N3O2/c1-3-23-11-5-8-20(23)17-24(21(25)19-6-4-7-19)16-18-9-12-22(13-10-18)14-15-26-2/h18-20H,3-17H2,1-2H3
• InChIKey: OOEVJVNBPOHJEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}cyclobutanecarboxamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}cyclobutanecarboxamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.2057023
• LogD (pH = 7.4): -0.83457226
• Log P: 1.9228771
• Molar Refractivity: 107.551 cm^3
• Polarizability: 42.1747 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.59
• LOG S: -0.56
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7