1-(4-{2-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-4-chlorophenoxy}piperidin-1-yl)ethan-1-one

• ChemBase ID: 551169
• Molecular Formular: C23H31ClN2O3
• Molecular Mass: 418.95684
• Monoisotopic Mass: 418.20232054
• SMILES: c1(C(=O)N2C[C@H]3[C@H](CC2)CCCC3)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CC[C@H]2[C@H](C1)CCCC2)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H31ClN2O3/c1-16(27)25-12-9-20(10-13-25)29-22-7-6-19(24)14-21(22)23(28)26-11-8-17-4-2-3-5-18(17)15-26/h6-7,14,17-18,20H,2-5,8-13,15H2,1H3/t17-,18-/m0/s1
• InChIKey: GYUUZRZMLOXFNJ-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-4-chlorophenoxy}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{2-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-4-chlorophenoxy}piperidin-1-yl)ethanone
• Synonyms: (4aS*,8aR*)-2-{2-[(1-acetyl-4-piperidinyl)oxy]-5-chlorobenzoyl}decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8990815
• LogD (pH = 7.4): 2.8990817
• Log P: 2.8990817
• Molar Refractivity: 114.4821 cm^3
• Polarizability: 44.20652 Å^3
• Polar Surface Area: 49.85 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: 2.87
• LOG S: -4.82
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3