1-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]isoquinoline

• ChemBase ID: 686991
• Molecular Formular: C19H19N3OS
• Molecular Mass: 337.43866
• Monoisotopic Mass: 337.12488324
• SMILES: C(=O)(c1c2c(ccn1)cccc2)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(c1nccc2c1cccc2)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H19N3OS/c23-19(18-17-6-2-1-4-15(17)7-8-20-18)22-11-9-21(10-12-22)14-16-5-3-13-24-16/h1-8,13H,9-12,14H2
• InChIKey: SRJHXVYZQRWURL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]isoquinoline
• IUPAC Traditional name: 1-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]isoquinoline
• Synonyms: 1-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5649338
• LogD (pH = 7.4): 2.8095598
• Log P: 2.913367
• Molar Refractivity: 96.4037 cm^3
• Polarizability: 38.03464 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -2.92
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3