2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]thiophen-3-amine

• ChemBase ID: 675949
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)cccc4C)CC2)c(ccs1)N
• Canonical SMILES: Nc1ccsc1C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H20N4OS/c1-11-3-2-4-14-15(11)21-17(20-14)12-5-8-22(9-6-12)18(23)16-13(19)7-10-24-16/h2-4,7,10,12H,5-6,8-9,19H2,1H3,(H,20,21)
• InChIKey: QRGSFKUQSSFPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]thiophen-3-amine
• IUPAC Traditional name: 2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]thiophen-3-amine
• Synonyms: (2-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-3-thienyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8421938
• LogD (pH = 7.4): 3.1904173
• Log P: 3.1976402
• Molar Refractivity: 96.7087 cm^3
• Polarizability: 37.094917 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.77
• LOG S: -4.05
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2