N-[3-(3-chlorophenyl)phenyl]-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase编号: 719060
• 分子式: C23H27ClN2O2
• 平均质量: 398.92568
• 单一同位素质量: 398.17610579
• SMILES: C(=O)(Nc1cc(c2cc(Cl)ccc2)ccc1)C1CCN(CC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H27ClN2O2/c24-20-5-1-3-18(15-20)19-4-2-6-21(16-19)25-23(27)17-7-11-26(12-8-17)22-9-13-28-14-10-22/h1-6,15-17,22H,7-14H2,(H,25,27)
• InChIKey: UODWPNVLMDYVGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-chlorophenyl)phenyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-chlorophenyl)phenyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-(3'-chloro-3-biphenylyl)-1-(tetrahydro-2H-pyran-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.886422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48852614
• LogD (pH = 7.4): 1.6380869
• Log P: 3.9100382
• 摩尔折射率: 115.0638 cm^3
• 极化性: 45.35981 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.22
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4