2-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide

• ChemBase ID: 743253
• Molecular Formular: C17H17Cl2N3O2
• Molecular Mass: 366.24178
• Monoisotopic Mass: 365.06978216
• SMILES: c1(c(c(Oc2c(C(=O)N)cccn2)ccc1Cl)Cl)CN1CCCC1
• Canonical SMILES: Clc1ccc(c(c1CN1CCCC1)Cl)Oc1ncccc1C(=O)N
• InChI: InChI=1S/C17H17Cl2N3O2/c18-13-5-6-14(15(19)12(13)10-22-8-1-2-9-22)24-17-11(16(20)23)4-3-7-21-17/h3-7H,1-2,8-10H2,(H2,20,23)
• InChIKey: OBLZCDBBDPBNMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• Synonyms: 2-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.476763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7666965
• LogD (pH = 7.4): 3.1165006
• Log P: 3.256242
• Molar Refractivity: 95.2271 cm^3
• Polarizability: 36.406395 Å^3
• Polar Surface Area: 68.45 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: 2.33
• LOG S: -3.86
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5