4-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 611233
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N5OS/c1-19-18-22-15(11-25-18)17(24)23-8-4-5-12(10-23)9-16-20-13-6-2-3-7-14(13)21-16/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: KTBDXDXOFULYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1833675
• LogD (pH = 7.4): 2.4144561
• Log P: 2.4184897
• Molar Refractivity: 99.0788 cm^3
• Polarizability: 38.152184 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.85
• LOG S: -2.52
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4