3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 775207
• Molecular Formular: C22H32ClN5O2
• Molecular Mass: 433.97478
• Monoisotopic Mass: 433.22445297
• SMILES: n1n(ccc1)CCCN1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CCCn1cccn1)C
• InChI: InChI=1S/C22H32ClN5O2/c1-26(2)16-10-24-22(29)18-5-6-21(20(23)17-18)30-19-7-14-27(15-8-19)11-4-13-28-12-3-9-25-28/h3,5-6,9,12,17,19H,4,7-8,10-11,13-16H2,1-2H3,(H,24,29)
• InChIKey: IXDHSSNKEVFGBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[3-(pyrazol-1-yl)propyl]piperidin-4-yl}oxy)benzamide
• Synonyms: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.67398
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.1722493
• LogD (pH = 7.4): -0.7634862
• Log P: 1.8289269
• Molar Refractivity: 132.6291 cm^3
• Polarizability: 46.477394 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.48
• LOG S: -4.08
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 9