N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase ID: 448964
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: N1(Cc2c(C1)ccc(c2)CN(C(=O)CCC1CN(CCC1)C)C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N(Cc1ccc2c(c1)CN(C2)C)C
• InChI: InChI=1S/C20H31N3O/c1-21-10-4-5-16(12-21)7-9-20(24)23(3)13-17-6-8-18-14-22(2)15-19(18)11-17/h6,8,11,16H,4-5,7,9-10,12-15H2,1-3H3
• InChIKey: XXHIWFOVMQXBBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC Traditional name: N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• Synonyms: N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-3-(1-methyl-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.4039373
• LogD (pH = 7.4): -0.14636548
• Log P: 2.0319107
• Molar Refractivity: 100.7946 cm^3
• Polarizability: 38.920174 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.52
• LOG S: -2.9
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5