1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase ID: 499164
• Molecular Formular: C18H25N3S
• Molecular Mass: 315.4762
• Monoisotopic Mass: 315.17691882
• SMILES: s1c(ccc1C)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C18H25N3S/c1-15-3-4-18(22-15)14-21(13-16-5-9-19-10-6-16)17-7-11-20(2)12-8-17/h3-6,9-10,17H,7-8,11-14H2,1-2H3
• InChIKey: GIBFODZBHKFBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: 1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine
• Synonyms: 1-methyl-N-[(5-methyl-2-thienyl)methyl]-N-(4-pyridinylmethyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7840995
• LogD (pH = 7.4): 0.81284314
• Log P: 3.0069916
• Molar Refractivity: 94.4537 cm^3
• Polarizability: 36.498405 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.09
• LOG S: -1.83
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5