N-{1-[(2-methylphenyl)methyl]cyclopropyl}-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase ID: 854805
• Molecular Formular: C20H30N2O
• Molecular Mass: 314.465
• Monoisotopic Mass: 314.23581359
• SMILES: C1(NC(=O)CCC2CN(CCC2)C)(CC1)Cc1c(C)cccc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NC1(CC1)Cc1ccccc1C
• InChI: InChI=1S/C20H30N2O/c1-16-6-3-4-8-18(16)14-20(11-12-20)21-19(23)10-9-17-7-5-13-22(2)15-17/h3-4,6,8,17H,5,7,9-15H2,1-2H3,(H,21,23)
• InChIKey: IBPGDYHDGYBSJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-methylphenyl)methyl]cyclopropyl}-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC Traditional name: N-{1-[(2-methylphenyl)methyl]cyclopropyl}-3-(1-methylpiperidin-3-yl)propanamide
• Synonyms: N-[1-(2-methylbenzyl)cyclopropyl]-3-(1-methyl-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.022215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.06334583
• LogD (pH = 7.4): 1.6124096
• Log P: 3.3070264
• Molar Refractivity: 95.6976 cm^3
• Polarizability: 37.330055 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.09
• LOG S: -4.13
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6