3-chloro-N-cyclopentyl-4-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 529358
• Molecular Formular: C22H29ClN4O2
• Molecular Mass: 416.94426
• Monoisotopic Mass: 416.19790387
• SMILES: c1(c(nc[nH]1)C)CN1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)Cc1[nH]cnc1C)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H29ClN4O2/c1-15-20(25-14-24-15)13-27-10-8-18(9-11-27)29-21-7-6-16(12-19(21)23)22(28)26-17-4-2-3-5-17/h6-7,12,14,17-18H,2-5,8-11,13H2,1H3,(H,24,25)(H,26,28)
• InChIKey: NHVYHNDUVGMSHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopentyl-4-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopentyl-4-({1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• Synonyms: 3-chloro-N-cyclopentyl-4-({1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.36560598
• LogD (pH = 7.4): 2.1095273
• Log P: 2.532818
• Molar Refractivity: 115.2018 cm^3
• Polarizability: 44.233055 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.05
• LOG S: -5.53
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6