N-(3-carbamoyl-2-methylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 340118
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)Nc1c(c(C(=O)N)ccc1)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)Nc1cccc(c1C)C(=O)N
• InChI: InChI=1S/C22H27N3O3/c1-15-19(21(23)27)6-4-7-20(15)24-22(28)25-14-3-2-5-17(25)11-8-16-9-12-18(26)13-10-16/h4,6-7,9-10,12-13,17,26H,2-3,5,8,11,14H2,1H3,(H2,23,27)(H,24,28)
• InChIKey: BUHAPNJVRZBSAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoyl-2-methylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-carbamoyl-2-methylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carboxamide
• 别名: N-[3-(aminocarbonyl)-2-methylphenyl]-2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.505522
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.753052
• LogD (pH = 7.4): 3.7497222
• Log P: 3.7530954
• 摩尔折射率: 111.2724 cm^3
• 极化性: 41.45953 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.02
• LOG S: -3.98
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5