N-[2-(pyrazin-2-yl)ethyl]-1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]piperidin-4-amine

• ChemBase ID: 666341
• Molecular Formular: C27H31N5O
• Molecular Mass: 441.56794
• Monoisotopic Mass: 441.25286064
• SMILES: N1(C(=O)c2ccc(N3CCC(CC3)NCCc3nccnc3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)N1CCC(CC1)NCCc1cnccn1
• InChI: InChI=1S/C27H31N5O/c33-27(32-16-10-21-3-1-2-4-23(21)20-32)22-5-7-26(8-6-22)31-17-11-24(12-18-31)29-13-9-25-19-28-14-15-30-25/h1-8,14-15,19,24,29H,9-13,16-18,20H2
• InChIKey: IAEDYAOPTUVGBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrazin-2-yl)ethyl]-1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]piperidin-4-amine
• IUPAC Traditional name: 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-[2-(pyrazin-2-yl)ethyl]piperidin-4-amine
• Synonyms: 1-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-N-[2-(2-pyrazinyl)ethyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.80226153
• LogD (pH = 7.4): 0.13831505
• Log P: 2.3950148
• Molar Refractivity: 131.913 cm^3
• Polarizability: 50.104946 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -5.5
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6