2-[(cyclopropylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol

• ChemBase ID: 564011
• Molecular Formular: C13H21NOS
• Molecular Mass: 239.37694
• Monoisotopic Mass: 239.1343853
• SMILES: N(Cc1cscc1)(CC1CC1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cscc1)CC1CC1)CO
• InChI: InChI=1S/C13H21NOS/c1-2-13(9-15)14(7-11-3-4-11)8-12-5-6-16-10-12/h5-6,10-11,13,15H,2-4,7-9H2,1H3
• InChIKey: YFDFROJBQUUQJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyclopropylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol
• IUPAC Traditional name: 2-[(cyclopropylmethyl)(thiophen-3-ylmethyl)amino]butan-1-ol
• Synonyms: 2-[(cyclopropylmethyl)(3-thienylmethyl)amino]butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112586
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.66962755
• LogD (pH = 7.4): 0.58621395
• Log P: 2.7246573
• Molar Refractivity: 68.8836 cm^3
• Polarizability: 26.963028 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.92
• LOG S: -2.43
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7