(3R,4R)-4-(azepan-1-yl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-ol

• ChemBase ID: 761937
• Molecular Formular: C17H30N4O
• Molecular Mass: 306.4463
• Monoisotopic Mass: 306.2419616
• SMILES: [C@@H]1([C@@H](CN(CC1)CCCn1nccc1)O)N1CCCCCC1
• Canonical SMILES: O[C@@H]1CN(CCCn2cccn2)CC[C@H]1N1CCCCCC1
• InChI: InChI=1S/C17H30N4O/c22-17-15-19(9-6-13-21-12-5-8-18-21)14-7-16(17)20-10-3-1-2-4-11-20/h5,8,12,16-17,22H,1-4,6-7,9-11,13-15H2/t16-,17-/m1/s1
• InChIKey: YNEQRGQWHDKGNF-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.225122
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.0204096
• LogD (pH = 7.4): -1.9115537
• Log P: 1.1111563
• Molar Refractivity: 101.1371 cm^3
• Polarizability: 35.052776 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -1.55
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5