3-[1-(4-cyano-1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase ID: 703113
• Molecular Formular: C22H33N5O2
• Molecular Mass: 399.52972
• Monoisotopic Mass: 399.26342532
• SMILES: c1(C(=O)N2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C)C
• InChI: InChI=1S/C22H33N5O2/c1-24-11-8-19(9-12-24)26(3)21(28)7-6-17-5-4-10-27(16-17)22(29)20-13-18(14-23)15-25(20)2/h13,15,17,19H,4-12,16H2,1-3H3
• InChIKey: ODIPZRCGYJNKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-cyano-1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC Traditional name: 3-[1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• Synonyms: 3-{1-[(4-cyano-1-methyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1185853
• LogD (pH = 7.4): -0.37802663
• Log P: 0.8023459
• Molar Refractivity: 114.7321 cm^3
• Polarizability: 43.3765 Å^3
• Polar Surface Area: 72.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.57
• LOG S: -3.2
• Polar Surface Area: 72.58 Å^2
• Rotatable Bonds: 5