1-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-3-(1-methylpiperidin-2-yl)propan-1-one

• ChemBase ID: 317683
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)CCC1CCCCN1C
• InChI: InChI=1S/C21H33N3O2/c1-22-12-6-5-8-19(22)10-11-21(25)24-15-13-23(14-16-24)17-18-7-3-4-9-20(18)26-2/h3-4,7,9,19H,5-6,8,10-17H2,1-2H3
• InChIKey: ILBFRLYKGNOBKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-3-(1-methylpiperidin-2-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-3-(1-methylpiperidin-2-yl)propan-1-one
• Synonyms: 1-(2-methoxybenzyl)-4-[3-(1-methyl-2-piperidinyl)propanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2551517
• LogD (pH = 7.4): 0.113467366
• Log P: 2.1582909
• Molar Refractivity: 106.0808 cm^3
• Polarizability: 41.433228 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.43
• LOG S: -3.9
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6