N,N-dimethyl-2-[3-(2-phenylethyl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase ID: 742835
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: c1(c(N2CC(CCc3ccccc3)CCC2)nccc1)C(=O)N(C)C
• Canonical SMILES: O=C(c1cccnc1N1CCCC(C1)CCc1ccccc1)N(C)C
• InChI: InChI=1S/C21H27N3O/c1-23(2)21(25)19-11-6-14-22-20(19)24-15-7-10-18(16-24)13-12-17-8-4-3-5-9-17/h3-6,8-9,11,14,18H,7,10,12-13,15-16H2,1-2H3
• InChIKey: NWHKKFLAQJGCIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[3-(2-phenylethyl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N,N-dimethyl-2-[3-(2-phenylethyl)piperidin-1-yl]pyridine-3-carboxamide
• Synonyms: N,N-dimethyl-2-[3-(2-phenylethyl)-1-piperidinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8511143
• LogD (pH = 7.4): 3.992189
• Log P: 3.9943476
• Molar Refractivity: 103.4256 cm^3
• Polarizability: 38.774284 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.86
• LOG S: -4.1
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5