N-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-N-methylthian-4-amine

• ChemBase ID: 438255
• Molecular Formular: C19H30N2OS
• Molecular Mass: 334.5193
• Monoisotopic Mass: 334.20788459
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN(C1CCSCC1)C)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN(C1CCSCC1)C
• InChI: InChI=1S/C19H30N2OS/c1-20(18-7-11-23-12-8-18)14-16-5-6-19(22-2)17(13-16)15-21-9-3-4-10-21/h5-6,13,18H,3-4,7-12,14-15H2,1-2H3
• InChIKey: XGEIKAMJIFHZOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-N-methylthian-4-amine
• IUPAC Traditional name: N-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-N-methylthian-4-amine
• Synonyms: N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]-N-methyltetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.2984178
• LogD (pH = 7.4): -0.20845392
• Log P: 2.9568257
• Molar Refractivity: 101.6007 cm^3
• Polarizability: 39.61839 Å^3
• Polar Surface Area: 15.71 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: 2.96
• LOG S: -3.16
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6