N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(quinolin-4-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 843686
• Molecular Formular: C25H36N4O
• Molecular Mass: 408.57954
• Monoisotopic Mass: 408.28891179
• SMILES: N1(C(CNC(=O)CCC2CCN(Cc3c4c(ncc3)cccc4)CC2)CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C25H36N4O/c1-2-29-15-5-6-22(29)18-27-25(30)10-9-20-12-16-28(17-13-20)19-21-11-14-26-24-8-4-3-7-23(21)24/h3-4,7-8,11,14,20,22H,2,5-6,9-10,12-13,15-19H2,1H3,(H,27,30)
• InChIKey: ZZSUDTHWLUFDHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(quinolin-4-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(quinolin-4-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-[1-(4-quinolinylmethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.119324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.463382
• LogD (pH = 7.4): -0.51646554
• Log P: 3.0363286
• Molar Refractivity: 122.7778 cm^3
• Polarizability: 49.26613 Å^3
• Polar Surface Area: 48.47 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: 3.58
• LOG S: -3.12
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7