N-[(3-methylpyridin-4-yl)methyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine

• ChemBase ID: 665673
• Molecular Formular: C20H23N5S
• Molecular Mass: 365.49512
• Monoisotopic Mass: 365.16741676
• SMILES: s1c(nnc1c1ccccc1)N1CCC(NCc2c(cncc2)C)CC1
• Canonical SMILES: Cc1cnccc1CNC1CCN(CC1)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C20H23N5S/c1-15-13-21-10-7-17(15)14-22-18-8-11-25(12-9-18)20-24-23-19(26-20)16-5-3-2-4-6-16/h2-7,10,13,18,22H,8-9,11-12,14H2,1H3
• InChIKey: OINTWZMINCCSMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylpyridin-4-yl)methyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine
• IUPAC Traditional name: N-[(3-methylpyridin-4-yl)methyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine
• Synonyms: N-[(3-methylpyridin-4-yl)methyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.05584625
• LogD (pH = 7.4): 1.1663146
• Log P: 3.2293363
• Molar Refractivity: 118.046 cm^3
• Polarizability: 40.955322 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -1.99
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5