1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}isoquinoline

• ChemBase ID: 443269
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: C(=O)(N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1)c1c2c(ccn1)cccc2
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C26H30N4O2/c1-32-24-11-5-4-10-23(24)29-17-15-28(16-18-29)21-8-6-14-30(19-21)26(31)25-22-9-3-2-7-20(22)12-13-27-25/h2-5,7,9-13,21H,6,8,14-19H2,1H3
• InChIKey: GEWRQBVODAJOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}isoquinoline
• IUPAC Traditional name: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}isoquinoline
• Synonyms: 1-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6697665
• LogD (pH = 7.4): 3.2279358
• Log P: 3.4936705
• Molar Refractivity: 127.0932 cm^3
• Polarizability: 49.69723 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -4.27
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3