[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl}){[3-(methylsulfanyl)phenyl]methyl}amine

• ChemBase ID: 374401
• Molecular Formular: C24H41N3OS
• Molecular Mass: 419.66684
• Monoisotopic Mass: 419.29703395
• SMILES: N1(C(CN(Cc2cc(SC)ccc2)CC2CCN(CC2)CCOC)CCC1)CC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)Cc1cccc(c1)SC
• InChI: InChI=1S/C24H41N3OS/c1-4-27-12-6-8-23(27)20-26(19-22-7-5-9-24(17-22)29-3)18-21-10-13-25(14-11-21)15-16-28-2/h5,7,9,17,21,23H,4,6,8,10-16,18-20H2,1-3H3
• InChIKey: PTGZHWYWAMPYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl}){[3-(methylsulfanyl)phenyl]methyl}amine
• IUPAC Traditional name: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl}){[3-(methylsulfanyl)phenyl]methyl}amine
• Synonyms: 1-(1-ethyl-2-pyrrolidinyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-[3-(methylthio)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.6003013
• LogD (pH = 7.4): -0.5793257
• Log P: 3.8243082
• Molar Refractivity: 128.6511 cm^3
• Polarizability: 50.37086 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.73
• LOG S: -0.66
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 8