1-[3-(azepane-1-carbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-4-(4-chlorophenyl)piperidin-4-ol

• ChemBase ID: 825741
• Molecular Formular: C26H35ClN4O2
• Molecular Mass: 471.0347
• Monoisotopic Mass: 470.24485406
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC(CC1)(c1ccc(cc1)Cl)O)C(=O)N1CCCCCC1
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C26H35ClN4O2/c1-29-23-11-10-21(18-22(23)24(28-29)25(32)31-14-4-2-3-5-15-31)30-16-12-26(33,13-17-30)19-6-8-20(27)9-7-19/h6-9,21,33H,2-5,10-18H2,1H3
• InChIKey: XBANJKWVLOIYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azepane-1-carbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-4-(4-chlorophenyl)piperidin-4-ol
• IUPAC Traditional name: 1-[3-(azepane-1-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-yl]-4-(4-chlorophenyl)piperidin-4-ol
• Synonyms: 1-[3-(1-azepanylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-4-(4-chlorophenyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9648285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74357873
• LogD (pH = 7.4): 2.5133843
• Log P: 3.4886055
• Molar Refractivity: 144.1455 cm^3
• Polarizability: 50.62484 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -6.62
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3