1-(carbamoylmethyl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 683962
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(=O)(N(CC(c1cc(O)ccc1)O)CC)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)CC(=O)N)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C18H27N3O4/c1-2-21(11-16(23)14-4-3-5-15(22)10-14)18(25)13-6-8-20(9-7-13)12-17(19)24/h3-5,10,13,16,22-23H,2,6-9,11-12H2,1H3,(H2,19,24)
• InChIKey: DRTITFSULLGAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -2.0085983
• LogD (pH = 7.4): -0.5066816
• Log P: -0.27788886
• 摩尔折射率: 95.197 cm^3
• 极化性: 36.88438 Å^3
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.364795
• 质子受体: 5

Provided by Chembridge

• 质子供体: 3
• Log P: -0.14
• LOG S: -2.36
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5