1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(4-chloro-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 631816
• Molecular Formular: C18H20ClN5O
• Molecular Mass: 357.8373
• Monoisotopic Mass: 357.13563797
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCn2ncc(c2)Cl)CCC1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H20ClN5O/c19-14-10-20-24(12-14)9-7-17(25)23-8-3-4-13(11-23)18-21-15-5-1-2-6-16(15)22-18/h1-2,5-6,10,12-13H,3-4,7-9,11H2,(H,21,22)
• InChIKey: XYDUGQNTTJXIMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(4-chloro-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(4-chloropyrazol-1-yl)propan-1-one
• Synonyms: 2-{1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9968942
• LogD (pH = 7.4): 2.1922414
• Log P: 2.1954887
• Molar Refractivity: 107.1592 cm^3
• Polarizability: 38.15279 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -4.17
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4