N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 685757
• Molecular Formular: C23H35N5O
• Molecular Mass: 397.5569
• Monoisotopic Mass: 397.28416077
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)C1CN(C2CCN(CC2)C(C)C)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C23H35N5O/c1-17(2)27-13-10-19(11-14-27)28-12-6-7-18(15-28)23(29)26(3)16-22-24-20-8-4-5-9-21(20)25-22/h4-5,8-9,17-19H,6-7,10-16H2,1-3H3,(H,24,25)
• InChIKey: HXANUSBHYBPGJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-1-(1-isopropylpiperidin-4-yl)-N-methylpiperidine-3-carboxamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-1'-isopropyl-N-methyl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.492402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.736119
• LogD (pH = 7.4): -1.2114621
• Log P: 1.7698859
• Molar Refractivity: 117.3002 cm^3
• Polarizability: 46.93876 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -4.46
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 5