(3R,4R)-4-(azepan-1-yl)-1-{[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-3-ol

• ChemBase ID: 839888
• Molecular Formular: C24H38N4O
• Molecular Mass: 398.58472
• Monoisotopic Mass: 398.30456186
• SMILES: c1(n(c2c(n1)cccc2)CCC(C)C)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: CC(CCn1c(CN2CC[C@H]([C@@H](C2)O)N2CCCCCC2)nc2c1cccc2)C
• InChI: InChI=1S/C24H38N4O/c1-19(2)11-16-28-21-10-6-5-9-20(21)25-24(28)18-26-15-12-22(23(29)17-26)27-13-7-3-4-8-14-27/h5-6,9-10,19,22-23,29H,3-4,7-8,11-18H2,1-2H3/t22-,23-/m1/s1
• InChIKey: NZXSVDDJKSLDNL-DHIUTWEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-{[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-{[1-(3-methylbutyl)-1,3-benzodiazol-2-yl]methyl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-{[1-(3-methylbutyl)-1H-benzimidazol-2-yl]methyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.012637132
• LogD (pH = 7.4): 0.9295127
• Log P: 3.7401075
• Molar Refractivity: 119.4483 cm^3
• Polarizability: 48.132347 Å^3
• Polar Surface Area: 44.53 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: 4.75
• LOG S: -3.36
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5