1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2S)-pyrrolidin-2-ylmethyl]piperidin-4-amine

• ChemBase ID: 701446
• Molecular Formular: C17H23ClN4S
• Molecular Mass: 350.90932
• Monoisotopic Mass: 350.13319544
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(NC[C@H]2NCCC2)CC1
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N1CCC(CC1)NC[C@@H]1CCCN1
• InChI: InChI=1S/C17H23ClN4S/c18-12-3-4-15-16(10-12)23-17(21-15)22-8-5-13(6-9-22)20-11-14-2-1-7-19-14/h3-4,10,13-14,19-20H,1-2,5-9,11H2/t14-/m0/s1
• InChIKey: RJNPGAAFOPUHKF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2S)-pyrrolidin-2-ylmethyl]piperidin-4-amine
• IUPAC Traditional name: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2S)-pyrrolidin-2-ylmethyl]piperidin-4-amine
• Synonyms: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2S)-pyrrolidin-2-ylmethyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8909128
• LogD (pH = 7.4): 0.021602351
• Log P: 3.2547295
• Molar Refractivity: 95.9274 cm^3
• Polarizability: 38.62465 Å^3
• Polar Surface Area: 40.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.44
• LOG S: -2.83
• Polar Surface Area: 40.19 Å^2
• Rotatable Bonds: 4