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

• ChemBase ID: 545383
• Molecular Formular: C23H35N5O
• Molecular Mass: 397.5569
• Monoisotopic Mass: 397.28416077
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H35N5O/c1-2-28-13-5-6-19(28)16-24-23(29)10-9-18-11-14-27(15-12-18)17-22-25-20-7-3-4-8-21(20)26-22/h3-4,7-8,18-19H,2,5-6,9-17H2,1H3,(H,24,29)(H,25,26)
• InChIKey: KXGNTTWTSLCGNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.481483
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.046755
• LogD (pH = 7.4): 0.3128108
• Log P: 2.2380984
• Molar Refractivity: 117.094 cm^3
• Polarizability: 46.93879 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.12
• LOG S: -2.94
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 7