1-(carbamoylmethyl)-N-[1-(4-hydroxyphenyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 824254
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C(=O)(NC(c1ccc(cc1)O)C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CC(c1ccc(cc1)O)NC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C16H23N3O3/c1-11(12-2-4-14(20)5-3-12)18-16(22)13-6-8-19(9-7-13)10-15(17)21/h2-5,11,13,20H,6-10H2,1H3,(H2,17,21)(H,18,22)
• InChIKey: POOFWQBDNPENJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[1-(4-hydroxyphenyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[1-(4-hydroxyphenyl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[1-(4-hydroxyphenyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.488787
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6473025
• LogD (pH = 7.4): -0.08636402
• Log P: 0.18853708
• 摩尔折射率: 84.008 cm^3
• 极化性: 32.570763 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 3
• Log P: -0.36
• LOG S: -1.85
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5