1-(1,4-dithiepan-6-yl)-3-(pyrrolidin-1-yl)piperidine

• ChemBase ID: 386224
• Molecular Formular: C14H26N2S2
• Molecular Mass: 286.49964
• Monoisotopic Mass: 286.15374084
• SMILES: N1(CC(N2CCCC2)CCC1)C1CSCCSC1
• Canonical SMILES: C1CSCC(CS1)N1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C14H26N2S2/c1-2-6-15(5-1)13-4-3-7-16(10-13)14-11-17-8-9-18-12-14/h13-14H,1-12H2
• InChIKey: XPVTUZPDQDXERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-dithiepan-6-yl)-3-(pyrrolidin-1-yl)piperidine
• IUPAC Traditional name: 1-(1,4-dithiepan-6-yl)-3-(pyrrolidin-1-yl)piperidine
• Synonyms: 1-(1,4-dithiepan-6-yl)-3-(1-pyrrolidinyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.858763
• LogD (pH = 7.4): -0.27645326
• Log P: 2.0337856
• Molar Refractivity: 85.1188 cm^3
• Polarizability: 33.517704 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.57
• LOG S: -1.62
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2