3-chloro-N-cyclopentyl-4-({1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 560694
• Molecular Formular: C22H29ClN4O2
• Molecular Mass: 416.94426
• Monoisotopic Mass: 416.19790387
• SMILES: c1(n(ccn1)C)CN1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)Cc1nccn1C)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H29ClN4O2/c1-26-13-10-24-21(26)15-27-11-8-18(9-12-27)29-20-7-6-16(14-19(20)23)22(28)25-17-4-2-3-5-17/h6-7,10,13-14,17-18H,2-5,8-9,11-12,15H2,1H3,(H,25,28)
• InChIKey: AMLLWBOSGQTDTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopentyl-4-({1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopentyl-4-({1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• Synonyms: 3-chloro-N-cyclopentyl-4-({1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.568105
• LogD (pH = 7.4): 2.682334
• Log P: 2.778289
• Molar Refractivity: 114.9565 cm^3
• Polarizability: 44.2289 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -5.57
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6