N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 683422
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: C1(C(=O)NCCOc2c(Cl)cccc2C)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C20H25ClN2O3/c1-15-5-2-8-18(21)19(15)26-12-9-22-20(24)16-6-3-10-23(13-16)14-17-7-4-11-25-17/h2,4-5,7-8,11,16H,3,6,9-10,12-14H2,1H3,(H,22,24)
• InChIKey: KBPAQSRSZCZKFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.605959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43712527
• LogD (pH = 7.4): 2.1709816
• Log P: 3.3821564
• 摩尔折射率: 102.3366 cm^3
• 极化性: 39.70418 Å^3
• 极化表面积: 54.71 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: 1
• Log P: 3.16
• LOG S: -4.65
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7