N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide

• ChemBase ID: 407474
• Molecular Formular: C26H30N2O4
• Molecular Mass: 434.5274
• Monoisotopic Mass: 434.22055745
• SMILES: N1(C(=O)c2cc(C#C)ccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)C(=O)c1cccc(c1)C#C
• InChI: InChI=1S/C26H30N2O4/c1-4-19-7-5-9-21(15-19)26(30)28-14-6-8-20(18-28)10-13-25(29)27-17-22-11-12-23(31-2)16-24(22)32-3/h1,5,7,9,11-12,15-16,20H,6,8,10,13-14,17-18H2,2-3H3,(H,27,29)
• InChIKey: YWECBUPOHBPUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(3-ethynylbenzoyl)piperidin-3-yl]propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(3-ethynylbenzoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.172815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.032172
• LogD (pH = 7.4): 3.032172
• Log P: 3.0321722
• Molar Refractivity: 121.841 cm^3
• Polarizability: 47.41582 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -5.42
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7