N-(3,5-dimethoxyphenyl)-3-{1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 772895
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)Cc2nc3c(n2CC)cccc3)cc(c1)OC
• InChI: InChI=1S/C26H34N4O3/c1-4-30-24-10-6-5-9-23(24)28-25(30)18-29-13-7-8-19(17-29)11-12-26(31)27-20-14-21(32-2)16-22(15-20)33-3/h5-6,9-10,14-16,19H,4,7-8,11-13,17-18H2,1-3H3,(H,27,31)
• InChIKey: NGELYFWCPIBPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-{1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-{1-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-{1-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 131.1682 cm^3
• Polarizability: 51.451614 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.436077
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5450544
• LogD (pH = 7.4): 3.2576106
• Log P: 3.757745

供应商提供(Chembridge)

• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 4.22
• LOG S: -5.38