4-[2-(1H-pyrazol-1-yl)ethyl]-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine

• ChemBase ID: 684681
• Molecular Formular: C20H30N4S
• Molecular Mass: 358.544
• Monoisotopic Mass: 358.21911798
• SMILES: c1(cc(sc1)CN1CCC(CCn2nccc2)CC1)CN1CCCC1
• Canonical SMILES: C1CCN(C1)Cc1csc(c1)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H30N4S/c1-2-9-22(8-1)15-19-14-20(25-17-19)16-23-11-4-18(5-12-23)6-13-24-10-3-7-21-24/h3,7,10,14,17-18H,1-2,4-6,8-9,11-13,15-16H2
• InChIKey: HYQVVIVWVUEPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• IUPAC Traditional name: 4-[2-(pyrazol-1-yl)ethyl]-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• Synonyms: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.695273
• LogD (pH = 7.4): 0.5976144
• Log P: 3.2396765
• Molar Refractivity: 117.4947 cm^3
• Polarizability: 40.83414 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.31
• LOG S: -2.78
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7