N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(4-methylpiperazin-1-yl)propanamide

• ChemBase ID: 577963
• Molecular Formular: C24H40N4O2
• Molecular Mass: 416.6
• Monoisotopic Mass: 416.31512654
• SMILES: C(=O)(CCN1CCN(CC1)C)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCN1CCN(CC1)C)C
• InChI: InChI=1S/C24H40N4O2/c1-25-15-17-27(18-16-25)14-11-24(29)26(2)19-22-5-4-12-28(20-22)13-10-21-6-8-23(30-3)9-7-21/h6-9,22H,4-5,10-20H2,1-3H3
• InChIKey: IZNQIONPWQYPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(4-methylpiperazin-1-yl)propanamide
• IUPAC Traditional name: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(4-methylpiperazin-1-yl)propanamide
• Synonyms: N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(4-methyl-1-piperazinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.4694853
• LogD (pH = 7.4): -1.2214766
• Log P: 1.7771213
• Molar Refractivity: 124.4389 cm^3
• Polarizability: 48.41388 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.48
• LOG S: -0.28
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 8