1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(pyridin-3-yl)ethyl]piperidin-4-amine

• ChemBase ID: 764445
• Molecular Formular: C19H21ClN4S
• Molecular Mass: 372.91484
• Monoisotopic Mass: 372.11754537
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(CC1)NCCc1cnccc1
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N1CCC(CC1)NCCc1cccnc1
• InChI: InChI=1S/C19H21ClN4S/c20-15-3-4-17-18(12-15)25-19(23-17)24-10-6-16(7-11-24)22-9-5-14-2-1-8-21-13-14/h1-4,8,12-13,16,22H,5-7,9-11H2
• InChIKey: PNLGAZUWEKRXEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(pyridin-3-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(pyridin-3-yl)ethyl]piperidin-4-amine
• Synonyms: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-pyridin-3-ylethyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7250669
• LogD (pH = 7.4): 1.4428238
• Log P: 3.9490304
• Molar Refractivity: 103.2025 cm^3
• Polarizability: 40.92118 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -2.11
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5