1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 526516
• Molecular Formular: C22H34N4OS2
• Molecular Mass: 434.66156
• Monoisotopic Mass: 434.21740373
• SMILES: N1(C2CSCCSC2)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C1CSCCSC1)NCc1cccnc1
• InChI: InChI=1S/C22H34N4OS2/c27-22(24-15-18-2-1-7-23-14-18)19-3-8-25(9-4-19)20-5-10-26(11-6-20)21-16-28-12-13-29-17-21/h1-2,7,14,19-21H,3-6,8-13,15-17H2,(H,24,27)
• InChIKey: APAKCHDSPVMKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-(1,4-dithiepan-6-yl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.451838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.2198358
• LogD (pH = 7.4): -1.5968899
• Log P: 1.1672299
• Molar Refractivity: 125.3551 cm^3
• Polarizability: 48.934143 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -3.24
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5