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

• ChemBase ID: 566437
• Molecular Formular: C21H29ClN4O3
• Molecular Mass: 420.93296
• Monoisotopic Mass: 420.19281849
• SMILES: n1n(ccc1)CCCN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CCCn1cccn1
• InChI: InChI=1S/C21H29ClN4O3/c1-28-15-9-23-21(27)17-4-5-20(19(22)16-17)29-18-6-13-25(14-7-18)10-3-12-26-11-2-8-24-26/h2,4-5,8,11,16,18H,3,6-7,9-10,12-15H2,1H3,(H,23,27)
• InChIKey: RLLXQDVXPLZTEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659843
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3500754
• LogD (pH = 7.4): 0.31012067
• Log P: 1.7633069
• Molar Refractivity: 125.6535 cm^3
• Polarizability: 43.82347 Å^3
• Polar Surface Area: 68.62 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: 2.13
• LOG S: -4.79
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 9