[(2S)-1-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 766983
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H29N3O3/c27-17-20-5-3-13-26(20)23(28)18-6-8-21(9-7-18)29-22-10-14-25(15-11-22)16-19-4-1-2-12-24-19/h1-2,4,6-9,12,20,22,27H,3,5,10-11,13-17H2/t20-/m0/s1
• InChIKey: CGJMXVRPHNFNDX-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-2-yl]methanol
• Synonyms: [(2S)-1-(4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093878
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15746154
• LogD (pH = 7.4): 1.3071921
• Log P: 1.5041082
• Molar Refractivity: 112.2811 cm^3
• Polarizability: 43.47357 Å^3
• Polar Surface Area: 65.9 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: 1.37
• LOG S: -3.53
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6