N-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-(pyridin-2-ylmethyl)piperidin-3-amine

• ChemBase ID: 742657
• Molecular Formular: C19H26ClN5S
• Molecular Mass: 391.96124
• Monoisotopic Mass: 391.15974454
• SMILES: n1c(sc(c1Cl)CNC1CN(Cc2ncccc2)CCC1)N1CCCC1
• Canonical SMILES: Clc1nc(sc1CNC1CCCN(C1)Cc1ccccn1)N1CCCC1
• InChI: InChI=1S/C19H26ClN5S/c20-18-17(26-19(23-18)25-10-3-4-11-25)12-22-16-7-5-9-24(14-16)13-15-6-1-2-8-21-15/h1-2,6,8,16,22H,3-5,7,9-14H2
• InChIKey: PIDLFBSQCGDCFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-(pyridin-2-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-(pyridin-2-ylmethyl)piperidin-3-amine
• Synonyms: N-{[4-chloro-2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-1-(2-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8528119
• LogD (pH = 7.4): 2.6498375
• Log P: 3.4176216
• Molar Refractivity: 108.7713 cm^3
• Polarizability: 41.73311 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -3.7
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6