N-(2,4-dimethoxyphenyl)-3-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)propanamide

• ChemBase ID: 316309
• Molecular Formular: C24H34N2O4
• Molecular Mass: 414.53776
• Monoisotopic Mass: 414.25185758
• SMILES: C1(C2(C1)CCCC2)C(=O)N1CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(=O)C1CC21CCCC2
• InChI: InChI=1S/C24H34N2O4/c1-29-18-6-7-20(21(15-18)30-2)25-22(27)8-5-17-9-13-26(14-10-17)23(28)19-16-24(19)11-3-4-12-24/h6-7,15,17,19H,3-5,8-14,16H2,1-2H3,(H,25,27)
• InChIKey: QDMUDLFBQUCTSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)propanamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-[1-(spiro[2.4]hept-1-ylcarbonyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0345755
• LogD (pH = 7.4): 3.0345762
• Log P: 3.0345778
• Molar Refractivity: 116.8437 cm^3
• Polarizability: 45.05572 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -4.83
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5