[(3R,5R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 577750
• Molecular Formular: C17H30N2O3
• Molecular Mass: 310.4317
• Monoisotopic Mass: 310.22564283
• SMILES: C1(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](C2)CO)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N1C[C@H](C[C@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C17H30N2O3/c1-22-13-17(4-5-17)16(21)19-10-14(8-15(11-19)12-20)9-18-6-2-3-7-18/h14-15,20H,2-13H2,1H3/t14-,15-/m1/s1
• InChIKey: PZSQCPZFYQTRRR-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [(3R*,5R*)-1-{[1-(methoxymethyl)cyclopropyl]carbonyl}-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3766117
• LogD (pH = 7.4): -2.1281054
• Log P: 0.01984168
• Molar Refractivity: 86.6982 cm^3
• Polarizability: 33.91034 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.21
• LOG S: -2.6
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6