1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one

• ChemBase ID: 696435
• Molecular Formular: C17H25ClN4OS
• Molecular Mass: 368.9246
• Monoisotopic Mass: 368.14376012
• SMILES: N1(C(=O)CSCCN2CCCC2)CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)CSCCN1CCCC1
• InChI: InChI=1S/C17H25ClN4OS/c18-15-3-4-16(19-13-15)21-7-9-22(10-8-21)17(23)14-24-12-11-20-5-1-2-6-20/h3-4,13H,1-2,5-12,14H2
• InChIKey: KIYQVIWXQJCPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethanone
• Synonyms: 1-(5-chloro-2-pyridinyl)-4-({[2-(1-pyrrolidinyl)ethyl]thio}acetyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2485892
• LogD (pH = 7.4): 0.43202317
• Log P: 1.9144646
• Molar Refractivity: 102.0128 cm^3
• Polarizability: 38.893185 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -4.17
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6