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

• ChemBase ID: 353432
• Molecular Formular: C28H32N6O
• Molecular Mass: 468.59328
• Monoisotopic Mass: 468.26375967
• SMILES: n1n(c2c(c1)cccc2)CCCNC1CCN(c2ccc(C(=O)NCc3cnccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCCn1ncc2c1cccc2)NCc1cccnc1
• InChI: InChI=1S/C28H32N6O/c35-28(31-20-22-5-3-14-29-19-22)23-8-10-26(11-9-23)33-17-12-25(13-18-33)30-15-4-16-34-27-7-2-1-6-24(27)21-32-34/h1-3,5-11,14,19,21,25,30H,4,12-13,15-18,20H2,(H,31,35)
• InChIKey: ZAKMRRZTAKDHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.607463
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6913194
• LogD (pH = 7.4): -0.1999361
• Log P: 2.6145835
• Molar Refractivity: 151.2593 cm^3
• Polarizability: 54.216545 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.1
• LOG S: -6.64
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 9