1-(carbamoylmethyl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]piperidine-3-carboxamide

• ChemBase编号: 834972
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C1(C(=O)NCCOc2c(cc(cc2C)C)C)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCOc1c(C)cc(cc1C)C
• InChI: InChI=1S/C19H29N3O3/c1-13-9-14(2)18(15(3)10-13)25-8-6-21-19(24)16-5-4-7-22(11-16)12-17(20)23/h9-10,16H,4-8,11-12H2,1-3H3,(H2,20,23)(H,21,24)
• InChIKey: BMVDRFQJHHUSOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(2,4,6-trimethylphenoxy)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(mesityloxy)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.579917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40553188
• LogD (pH = 7.4): 1.2724187
• Log P: 1.6912755
• 摩尔折射率: 98.5175 cm^3
• 极化性: 37.934578 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.09
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7