2-[3-(dimethylamino)pyrrolidin-1-yl]-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 729222
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CN2CC(CC2)N(C)C)CC1
• Canonical SMILES: CN(C1CCN(C1)CC(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C21H31N5O/c1-15-5-4-6-18-20(15)23-21(22-18)16-7-11-26(12-8-16)19(27)14-25-10-9-17(13-25)24(2)3/h4-6,16-17H,7-14H2,1-3H3,(H,22,23)
• InChIKey: AUFQJEHBSPHXHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)pyrrolidin-1-yl]-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[3-(dimethylamino)pyrrolidin-1-yl]-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: N,N-dimethyl-1-{2-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.20232
• LogD (pH = 7.4): -0.33075
• Log P: 1.4678552
• Molar Refractivity: 108.4626 cm^3
• Polarizability: 43.16958 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.64
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 4