1-(1,3-benzothiazol-2-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-amine

• ChemBase ID: 740774
• Molecular Formular: C23H29N5S
• Molecular Mass: 407.57486
• Monoisotopic Mass: 407.21436695
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC2CCN(Cc3ncccc3)CC2)CCC1
• Canonical SMILES: c1ccc(nc1)CN1CCC(CC1)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H29N5S/c1-2-9-22-21(8-1)26-23(29-22)28-13-5-7-20(17-28)25-18-10-14-27(15-11-18)16-19-6-3-4-12-24-19/h1-4,6,8-9,12,18,20,25H,5,7,10-11,13-17H2
• InChIKey: QGBFKGLNTWLXCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-amine
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-amine
• Synonyms: 1-(1,3-benzothiazol-2-yl)-N-[1-(2-pyridinylmethyl)-4-piperidinyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15498562
• LogD (pH = 7.4): 1.1434071
• Log P: 3.6220055
• Molar Refractivity: 118.3508 cm^3
• Polarizability: 47.321632 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -4.26
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5