1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(pyridin-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 763642
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ccncc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C22H27N3O3/c1-28-20-5-2-17(3-6-20)11-15-25-16-19(4-7-21(25)26)22(27)24-14-10-18-8-12-23-13-9-18/h2-3,5-6,8-9,12-13,19H,4,7,10-11,14-16H2,1H3,(H,24,27)
• InChIKey: XTSOJNARDDBZSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(pyridin-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(pyridin-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(4-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.4191885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4186506
• LogD (pH = 7.4): 1.5332096
• Log P: 1.5349458
• 摩尔折射率: 107.6019 cm^3
• 极化性: 41.642944 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.41
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7