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

• ChemBase ID: 538666
• Molecular Formular: C20H30N2O
• Molecular Mass: 314.465
• Monoisotopic Mass: 314.23581359
• SMILES: C1(NC(=O)CCC2N(C)CCCC2)(CC1)Cc1cc(ccc1)C
• Canonical SMILES: O=C(NC1(CC1)Cc1cccc(c1)C)CCC1CCCCN1C
• InChI: InChI=1S/C20H30N2O/c1-16-6-5-7-17(14-16)15-20(11-12-20)21-19(23)10-9-18-8-3-4-13-22(18)2/h5-7,14,18H,3-4,8-13,15H2,1-2H3,(H,21,23)
• InChIKey: OBKFVAWGEFMKSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.020306
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.048880197
• LogD (pH = 7.4): 1.3260416
• Log P: 3.4365823
• Molar Refractivity: 95.5678 cm^3
• Polarizability: 37.329914 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: 3.22
• LOG S: -4.24
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6