3-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 505213
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H29N3O4/c1-26(14-11-20-6-2-3-12-25-20)23(28)10-7-18-5-4-13-27(16-18)24(29)19-8-9-21-22(15-19)31-17-30-21/h2-3,6,8-9,12,15,18H,4-5,7,10-11,13-14,16-17H2,1H3
• InChIKey: YERWLCFZVKWQDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-[1-(1,3-benzodioxol-5-ylcarbonyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1004274
• LogD (pH = 7.4): 2.1438167
• Log P: 2.144401
• Molar Refractivity: 116.4262 cm^3
• Polarizability: 45.06808 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.23
• LOG S: -3.29
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7