4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine

• ChemBase ID: 484951
• Molecular Formular: C23H31ClN4O2
• Molecular Mass: 430.97084
• Monoisotopic Mass: 430.21355393
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(CC1)CCCn1nccc1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)CCCn1cccn1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H31ClN4O2/c24-19-6-7-21(23(29)27-12-2-1-3-13-27)22(18-19)30-20-8-16-26(17-9-20)11-5-15-28-14-4-10-25-28/h4,6-7,10,14,18,20H,1-3,5,8-9,11-13,15-17H2
• InChIKey: QQWPDIFNTGWXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine
• IUPAC Traditional name: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[3-(pyrazol-1-yl)propyl]piperidine
• Synonyms: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.22115755
• LogD (pH = 7.4): 1.4438486
• Log P: 2.8843246
• Molar Refractivity: 131.6487 cm^3
• Polarizability: 46.050343 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.16
• LOG S: -4.81
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7