N-[2-(dimethylamino)ethyl]-3-[1-(4-hydroxy-3-methylbenzoyl)piperidin-4-yl]propanamide

• ChemBase编号: 691144
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCCN(C)C)c1cc(c(cc1)O)C
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)C(=O)c1ccc(c(c1)C)O)C
• InChI: InChI=1S/C20H31N3O3/c1-15-14-17(5-6-18(15)24)20(26)23-11-8-16(9-12-23)4-7-19(25)21-10-13-22(2)3/h5-6,14,16,24H,4,7-13H2,1-3H3,(H,21,25)
• InChIKey: VGCBTBNIOMKWQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-[1-(4-hydroxy-3-methylbenzoyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-[1-(4-hydroxy-3-methylbenzoyl)piperidin-4-yl]propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-[1-(4-hydroxy-3-methylbenzoyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 8.998844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2596488
• LogD (pH = 7.4): 0.47513232
• Log P: 1.1181145
• 摩尔折射率: 104.2479 cm^3
• 极化性: 39.637295 Å^3
• 极化表面积: 72.88 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: 0.37
• LOG S: -1.57
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7