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

• ChemBase ID: 357638
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H30N4O/c1-22-17-9-5-4-8-16(17)21-20(22)15-23-13-10-18(19(25)14-23)24-11-6-2-3-7-12-24/h4-5,8-9,18-19,25H,2-3,6-7,10-15H2,1H3/t18-,19-/m1/s1
• InChIKey: MOAYCUCRCCWQGB-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6172409
• LogD (pH = 7.4): -0.6819667
• Log P: 2.1291895
• Molar Refractivity: 101.0261 cm^3
• Polarizability: 40.748547 Å^3
• Polar Surface Area: 44.53 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: 2.76
• LOG S: -2.32
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 3