{4-[(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase ID: 331710
• Molecular Formular: C22H30N2OS
• Molecular Mass: 370.5514
• Monoisotopic Mass: 370.20788459
• SMILES: c1(cc(sc1)CN1CC(Cc2ccc(cc2)CO)CC1)CN1CCCC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C22H30N2OS/c25-16-19-5-3-18(4-6-19)11-20-7-10-24(13-20)15-22-12-21(17-26-22)14-23-8-1-2-9-23/h3-6,12,17,20,25H,1-2,7-11,13-16H2
• InChIKey: NCNYTOZTDKLSNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC Traditional name: {4-[(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• Synonyms: {4-[(1-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.051081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4263318
• LogD (pH = 7.4): 0.5633422
• Log P: 3.7565114
• Molar Refractivity: 111.0988 cm^3
• Polarizability: 42.81065 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -3.19
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7