N-[(4-hydroxyphenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase编号: 793859
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(CCC(C(=O)NCc2ccc(cc2)O)CC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)NCc1ccc(cc1)O
• InChI: InChI=1S/C18H26N2O3/c21-17-3-1-14(2-4-17)13-19-18(22)15-5-9-20(10-6-15)16-7-11-23-12-8-16/h1-4,15-16,21H,5-13H2,(H,19,22)
• InChIKey: RRHHEVMWKYSXFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-(4-hydroxybenzyl)-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.284564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3574498
• LogD (pH = 7.4): -1.2022027
• Log P: 0.28802785
• 摩尔折射率: 90.1579 cm^3
• 极化性: 34.998295 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.03
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4