1-(3-chlorophenyl)-4-{1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}piperazine

• ChemBase ID: 762269
• Molecular Formular: C22H29ClN4
• Molecular Mass: 384.94546
• Monoisotopic Mass: 384.20807463
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(CCc3ncccc3)CCC2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)CCc1ccccn1
• InChI: InChI=1S/C22H29ClN4/c23-19-5-3-7-21(17-19)26-13-15-27(16-14-26)22-8-4-11-25(18-22)12-9-20-6-1-2-10-24-20/h1-3,5-7,10,17,22H,4,8-9,11-16,18H2
• InChIKey: RNIOXMGSBXGLAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-{1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}piperazine
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-{1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}piperazine
• Synonyms: 1-(3-chlorophenyl)-4-{1-[2-(2-pyridinyl)ethyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.45335037
• LogD (pH = 7.4): 2.159447
• Log P: 3.8419483
• Molar Refractivity: 113.2047 cm^3
• Polarizability: 43.81054 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.28
• LOG S: -2.5
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 5