N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[2-(1H-indol-1-yl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase ID: 316823
• Molecular Formular: C30H32N4O3
• Molecular Mass: 496.60008
• Monoisotopic Mass: 496.2474409
• SMILES: n1(ccc2c1cccc2)CCNC1CCN(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCn1ccc2c1cccc2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H32N4O3/c35-30(32-20-22-5-10-28-29(19-22)37-21-36-28)24-6-8-26(9-7-24)33-16-12-25(13-17-33)31-14-18-34-15-11-23-3-1-2-4-27(23)34/h1-11,15,19,25,31H,12-14,16-18,20-21H2,(H,32,35)
• InChIKey: QNPNXDNHLJUCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[2-(1H-indol-1-yl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[2-(indol-1-yl)ethyl]amino}piperidin-1-yl)benzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-4-(4-{[2-(1H-indol-1-yl)ethyl]amino}-1-piperidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0445522
• LogD (pH = 7.4): 1.6243553
• Log P: 4.2712297
• Molar Refractivity: 145.0698 cm^3
• Polarizability: 56.615517 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.75
• LOG S: -6.86
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 8