4-(2-methoxyethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine

• ChemBase ID: 356602
• Molecular Formular: C18H30N2OS
• Molecular Mass: 322.5086
• Monoisotopic Mass: 322.20788459
• SMILES: s1c(ccc1CN1CCC(CC1)CCOC)CN1CCCC1
• Canonical SMILES: COCCC1CCN(CC1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C18H30N2OS/c1-21-13-8-16-6-11-20(12-7-16)15-18-5-4-17(22-18)14-19-9-2-3-10-19/h4-5,16H,2-3,6-15H2,1H3
• InChIKey: NNXGEOFYAHJHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• IUPAC Traditional name: 4-(2-methoxyethyl)-1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• Synonyms: 4-(2-methoxyethyl)-1-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.8961556
• LogD (pH = 7.4): 0.35071146
• Log P: 3.0955594
• Molar Refractivity: 95.3299 cm^3
• Polarizability: 37.047348 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.06
• LOG S: -2.3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7