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

• ChemBase ID: 372684
• Molecular Formular: C29H30N4O3
• Molecular Mass: 482.5735
• Monoisotopic Mass: 482.23179084
• SMILES: [nH]1c(cc2c1cccc2)CNC1CCN(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cc2c([nH]1)cccc2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H30N4O3/c34-29(31-17-20-5-10-27-28(15-20)36-19-35-27)21-6-8-25(9-7-21)33-13-11-23(12-14-33)30-18-24-16-22-3-1-2-4-26(22)32-24/h1-10,15-16,23,30,32H,11-14,17-19H2,(H,31,34)
• InChIKey: UPWOVARTUDUYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.372158
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7389494
• LogD (pH = 7.4): 1.934935
• Log P: 3.890307
• Molar Refractivity: 140.5742 cm^3
• Polarizability: 54.85022 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 4.12
• LOG S: -6.37
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 7