3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase ID: 439592
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C23H30N4O3/c1-16-12-21(26-17(2)25-16)23(29)27-11-5-7-18(15-27)9-10-22(28)24-14-19-6-4-8-20(13-19)30-3/h4,6,8,12-13,18H,5,7,9-11,14-15H2,1-3H3,(H,24,28)
• InChIKey: IKVFGFGCAKKNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• Synonyms: 3-{1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}-N-(3-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.051527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.107455
• LogD (pH = 7.4): 2.1075585
• Log P: 2.1075597
• Molar Refractivity: 115.7137 cm^3
• Polarizability: 44.080257 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -4.19
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6