4-{4-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]piperidin-1-yl}-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase ID: 720776
• Molecular Formular: C25H30N6O2S
• Molecular Mass: 478.6097
• Monoisotopic Mass: 478.21509523
• SMILES: c12c(nsn1)ccc(c2)CNC1CCN(c2ccc(C(=O)N[C@@H]3C(=O)NCCCC3)cc2)CC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(cc1)N1CCC(CC1)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C25H30N6O2S/c32-24(28-22-3-1-2-12-26-25(22)33)18-5-7-20(8-6-18)31-13-10-19(11-14-31)27-16-17-4-9-21-23(15-17)30-34-29-21/h4-9,15,19,22,27H,1-3,10-14,16H2,(H,26,33)(H,28,32)/t22-/m0/s1
• InChIKey: MMOWQIZJCNLSCD-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]piperidin-1-yl}-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC Traditional name: 4-{4-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]piperidin-1-yl}-N-[(3S)-2-oxoazepan-3-yl]benzamide
• Synonyms: 4-{4-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]-1-piperidinyl}-N-[(3S)-2-oxo-3-azepanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8775015
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.55931336
• LogD (pH = 7.4): 0.47632676
• Log P: 2.6245055
• Molar Refractivity: 134.4039 cm^3
• Polarizability: 51.73128 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.66
• LOG S: -4.85
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 6