N-({1-[5-(1H-indol-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}methyl)acetamide

• ChemBase ID: 398894
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1(ccc2c1cccc2)Cc1oc(C(=O)N2CCC(CNC(=O)C)CC2)cc1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)C(=O)c1ccc(o1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c1-16(26)23-14-17-8-11-24(12-9-17)22(27)21-7-6-19(28-21)15-25-13-10-18-4-2-3-5-20(18)25/h2-7,10,13,17H,8-9,11-12,14-15H2,1H3,(H,23,26)
• InChIKey: TZKWQWQWXJPLNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[5-(1H-indol-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}methyl)acetamide
• IUPAC Traditional name: N-({1-[5-(indol-1-ylmethyl)furan-2-carbonyl]piperidin-4-yl}methyl)acetamide
• Synonyms: N-({1-[5-(1H-indol-1-ylmethyl)-2-furoyl]-4-piperidinyl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0833845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7890222
• LogD (pH = 7.4): 1.7890223
• Log P: 1.7890223
• Molar Refractivity: 107.4376 cm^3
• Polarizability: 41.798595 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -3.62
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 5