4-[4-(4-chlorophenoxy)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 443414
• Molecular Formular: C17H18ClN3O2
• Molecular Mass: 331.79672
• Monoisotopic Mass: 331.10875451
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(Cl)cc1)c1cc(ncc1)N
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C17H18ClN3O2/c18-13-1-3-14(4-2-13)23-15-6-9-21(10-7-15)17(22)12-5-8-20-16(19)11-12/h1-5,8,11,15H,6-7,9-10H2,(H2,19,20)
• InChIKey: NVJLNFCHCMITHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-chlorophenoxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: 4-[4-(4-chlorophenoxy)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: 4-{[4-(4-chlorophenoxy)-1-piperidinyl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9537728
• LogD (pH = 7.4): 2.0735717
• Log P: 2.0753534
• Molar Refractivity: 90.5758 cm^3
• Polarizability: 34.03406 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.54
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 3