1-{2-[2-(2,3,6-trimethylphenoxy)acetamido]ethyl}piperidine-3-carboxamide

• ChemBase编号: 594234
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H29N3O3/c1-13-6-7-14(2)18(15(13)3)25-12-17(23)21-8-10-22-9-4-5-16(11-22)19(20)24/h6-7,16H,4-5,8-12H2,1-3H3,(H2,20,24)(H,21,23)
• InChIKey: VVGWWOLDIYSRDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2,3,6-trimethylphenoxy)acetamido]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[2-(2,3,6-trimethylphenoxy)acetamido]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-{[(2,3,6-trimethylphenoxy)acetyl]amino}ethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.327504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0063002
• LogD (pH = 7.4): 0.76651627
• Log P: 1.6912755
• 摩尔折射率: 98.5175 cm^3
• 极化性: 37.934383 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: 2.61
• LOG S: -3.96
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7