1-[3-(methylsulfanyl)butyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 502634
• Molecular Formular: C16H27N3S
• Molecular Mass: 293.47068
• Monoisotopic Mass: 293.19256888
• SMILES: N1(Cc2cnccc2)CCN(CCC(SC)C)CCC1
• Canonical SMILES: CSC(CCN1CCCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C16H27N3S/c1-15(20-2)6-10-18-8-4-9-19(12-11-18)14-16-5-3-7-17-13-16/h3,5,7,13,15H,4,6,8-12,14H2,1-2H3
• InChIKey: UMMYNLQNSMSOKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(methylsulfanyl)butyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[3-(methylsulfanyl)butyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-[3-(methylthio)butyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6059134
• LogD (pH = 7.4): -0.30228162
• Log P: 1.9250829
• Molar Refractivity: 89.6646 cm^3
• Polarizability: 35.097595 Å^3
• Polar Surface Area: 19.37 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: 1.65
• LOG S: -0.44
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6