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

• ChemBase ID: 314818
• Molecular Formular: C27H31N7O
• Molecular Mass: 469.58134
• Monoisotopic Mass: 469.25900865
• SMILES: n1nc2c(n1CCCNC1CCN(c3ccc(C(=O)NCc4cnccc4)cc3)CC1)cccc2
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCCn1nnc2c1cccc2)NCc1cccnc1
• InChI: InChI=1S/C27H31N7O/c35-27(30-20-21-5-3-14-28-19-21)22-8-10-24(11-9-22)33-17-12-23(13-18-33)29-15-4-16-34-26-7-2-1-6-25(26)31-32-34/h1-3,5-11,14,19,23,29H,4,12-13,15-18,20H2,(H,30,35)
• InChIKey: KOVJJAQOIIRKOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.607463
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6863347
• LogD (pH = 7.4): -0.19493479
• Log P: 2.6195579
• Molar Refractivity: 149.2443 cm^3
• Polarizability: 53.330296 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.58
• LOG S: -6.19
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 9