4-{4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]piperidin-1-yl}-N-cyclopentylbenzamide

• ChemBase ID: 366155
• Molecular Formular: C28H34N4OS
• Molecular Mass: 474.66076
• Monoisotopic Mass: 474.24533273
• SMILES: c1(nc2c(s1)cccc2)C1N(C2CCN(c3ccc(C(=O)NC4CCCC4)cc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)N1CCCC1c1nc2c(s1)cccc2)NC1CCCC1
• InChI: InChI=1S/C28H34N4OS/c33-27(29-21-6-1-2-7-21)20-11-13-22(14-12-20)31-18-15-23(16-19-31)32-17-5-9-25(32)28-30-24-8-3-4-10-26(24)34-28/h3-4,8,10-14,21,23,25H,1-2,5-7,9,15-19H2,(H,29,33)
• InChIKey: VOTVRTFUEFYBLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]piperidin-1-yl}-N-cyclopentylbenzamide
• IUPAC Traditional name: 4-{4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]piperidin-1-yl}-N-cyclopentylbenzamide
• Synonyms: 4-{4-[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]-1-piperidinyl}-N-cyclopentylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.793375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1013696
• LogD (pH = 7.4): 3.820419
• Log P: 5.0927334
• Molar Refractivity: 138.6226 cm^3
• Polarizability: 54.324154 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.79
• LOG S: -7.17
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5