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

• ChemBase ID: 866186
• Molecular Formular: C21H30ClN5O2
• Molecular Mass: 419.9482
• Monoisotopic Mass: 419.20880291
• SMILES: c1(cn(nc1)C)CN1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C21H30ClN5O2/c1-25(2)11-8-23-21(28)17-4-5-20(19(22)12-17)29-18-6-9-27(10-7-18)15-16-13-24-26(3)14-16/h4-5,12-14,18H,6-11,15H2,1-3H3,(H,23,28)
• InChIKey: RHPXSYGRBCOJLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673979
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3738217
• LogD (pH = 7.4): 0.079030864
• Log P: 1.6917194
• Molar Refractivity: 128.2873 cm^3
• Polarizability: 44.635384 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.05
• LOG S: -3.69
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7