N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 397739
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(N2CCC(NC(=O)CCc3c(ncs3)C)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)CCc1scnc1C
• InChI: InChI=1S/C18H21N5OS/c1-13-16(25-12-21-13)4-5-17(24)22-15-6-9-23(10-7-15)18-14(11-19)3-2-8-20-18/h2-3,8,12,15H,4-7,9-10H2,1H3,(H,22,24)
• InChIKey: KTNCYJJGFNUDHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-[1-(3-cyano-2-pyridinyl)-4-piperidinyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.207993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5444447
• LogD (pH = 7.4): 1.5456903
• Log P: 1.5457063
• Molar Refractivity: 98.2513 cm^3
• Polarizability: 36.767155 Å^3
• Polar Surface Area: 81.91 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: 0.85
• LOG S: -2.78
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 5