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

• ChemBase ID: 604913
• Molecular Formular: C27H29N5O
• Molecular Mass: 439.55206
• Monoisotopic Mass: 439.23721057
• SMILES: [nH]1c(cc2c1cccc2)CNC1CCN(c2ccc(C(=O)NCc3cnccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cc2c([nH]1)cccc2)NCc1cccnc1
• InChI: InChI=1S/C27H29N5O/c33-27(30-18-20-4-3-13-28-17-20)21-7-9-25(10-8-21)32-14-11-23(12-15-32)29-19-24-16-22-5-1-2-6-26(22)31-24/h1-10,13,16-17,23,29,31H,11-12,14-15,18-19H2,(H,30,33)
• InChIKey: HVYQBFORINSKDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.334608
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.17448471
• LogD (pH = 7.4): 1.0930156
• Log P: 3.049401
• Molar Refractivity: 132.6504 cm^3
• Polarizability: 51.52061 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.06
• LOG S: -6.19
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 7