1-(3-chloropyridin-2-yl)-4-[1-(propan-2-yl)piperidine-4-carbonyl]piperazine

• ChemBase ID: 515156
• Molecular Formular: C18H27ClN4O
• Molecular Mass: 350.88618
• Monoisotopic Mass: 350.18733918
• SMILES: C(=O)(N1CCN(c2ncccc2Cl)CC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1Cl)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H27ClN4O/c1-14(2)21-8-5-15(6-9-21)18(24)23-12-10-22(11-13-23)17-16(19)4-3-7-20-17/h3-4,7,14-15H,5-6,8-13H2,1-2H3
• InChIKey: ZVSUDMMIEHIACT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropyridin-2-yl)-4-[1-(propan-2-yl)piperidine-4-carbonyl]piperazine
• IUPAC Traditional name: 1-(3-chloropyridin-2-yl)-4-(1-isopropylpiperidine-4-carbonyl)piperazine
• Synonyms: 1-(3-chloro-2-pyridinyl)-4-[(1-isopropyl-4-piperidinyl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0011305
• LogD (pH = 7.4): 0.4689155
• Log P: 2.3961422
• Molar Refractivity: 98.663 cm^3
• Polarizability: 37.67878 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -4.06
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3