1-(2-hydroxyethyl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]piperidine-4-carboxamide

• ChemBase ID: 400090
• Molecular Formular: C18H29N3O2S
• Molecular Mass: 351.50676
• Monoisotopic Mass: 351.19804818
• SMILES: C(=O)(NC1CN(Cc2sccc2)CCC1)C1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)C(=O)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C18H29N3O2S/c22-11-10-20-8-5-15(6-9-20)18(23)19-16-3-1-7-21(13-16)14-17-4-2-12-24-17/h2,4,12,15-16,22H,1,3,5-11,13-14H2,(H,19,23)
• InChIKey: QFVBXCXSUHLURK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-hydroxyethyl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]piperidine-4-carboxamide
• Synonyms: 1-(2-hydroxyethyl)-N-[1-(2-thienylmethyl)piperidin-3-yl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.324077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.401701
• LogD (pH = 7.4): -0.9434483
• Log P: 1.1114751
• Molar Refractivity: 98.114 cm^3
• Polarizability: 38.18897 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.69
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6