1-(carbamoylmethyl)-N-[2-(2-chloro-6-methylphenoxy)ethyl]piperidine-4-carboxamide

• ChemBase编号: 472872
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: C(=O)(C1CCN(CC(=O)N)CC1)NCCOc1c(Cl)cccc1C
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C17H24ClN3O3/c1-12-3-2-4-14(18)16(12)24-10-7-20-17(23)13-5-8-21(9-6-13)11-15(19)22/h2-4,13H,5-11H2,1H3,(H2,19,22)(H,20,23)
• InChIKey: DRWXZQACGNLAQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.853748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7233361
• LogD (pH = 7.4): 0.84108543
• Log P: 1.1125699
• 摩尔折射率: 93.3939 cm^3
• 极化性: 36.32481 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: 1.16
• LOG S: -2.77
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7