1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one

• ChemBase ID: 862290
• Molecular Formular: C19H30N4OS
• Molecular Mass: 362.5327
• Monoisotopic Mass: 362.2140326
• SMILES: N1(C(=O)CSCCN2CCCC2)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CSCCN1CCCC1
• InChI: InChI=1S/C19H30N4OS/c1-17-5-4-6-20-18(17)15-22-9-11-23(12-10-22)19(24)16-25-14-13-21-7-2-3-8-21/h4-6H,2-3,7-16H2,1H3
• InChIKey: MGQGAUXSBPQILJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethanone
• Synonyms: 1-[(3-methyl-2-pyridinyl)methyl]-4-({[2-(1-pyrrolidinyl)ethyl]thio}acetyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3622656
• LogD (pH = 7.4): -0.34529874
• Log P: 1.1442086
• Molar Refractivity: 105.5276 cm^3
• Polarizability: 41.002033 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.81
• LOG S: -2.09
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 7