N-[2-(oxolan-2-ylmethoxy)phenyl]-4-phenylpiperidine-1-carboxamide

• ChemBase编号: 637890
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N1CCC(CC1)c1ccccc1)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccccc1)Nc1ccccc1OCC1CCCO1
• InChI: InChI=1S/C23H28N2O3/c26-23(25-14-12-19(13-15-25)18-7-2-1-3-8-18)24-21-10-4-5-11-22(21)28-17-20-9-6-16-27-20/h1-5,7-8,10-11,19-20H,6,9,12-17H2,(H,24,26)
• InChIKey: FUDKAXBHWMXHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxolan-2-ylmethoxy)phenyl]-4-phenylpiperidine-1-carboxamide
• IUPAC传统名: N-[2-(oxolan-2-ylmethoxy)phenyl]-4-phenylpiperidine-1-carboxamide
• 别名: 4-phenyl-N-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.873921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8568695
• LogD (pH = 7.4): 3.8568559
• Log P: 3.8568697
• 摩尔折射率: 110.8946 cm^3
• 极化性: 42.42192 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.69
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5