N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 395598
• Molecular Formular: C24H37N5O
• Molecular Mass: 411.58348
• Monoisotopic Mass: 411.29981083
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H37N5O/c1-3-29-14-6-7-20(29)17-25-24(30)11-10-19-12-15-28(16-13-19)18-23-26-21-8-4-5-9-22(21)27(23)2/h4-5,8-9,19-20H,3,6-7,10-18H2,1-2H3,(H,25,30)
• InChIKey: XGVZGZBZICWGMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.918623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9953463
• LogD (pH = 7.4): 0.40754566
• Log P: 2.4617746
• Molar Refractivity: 121.9907 cm^3
• Polarizability: 48.701466 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -3.27
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7